
 d[Cha4,Orn8]VP

142146  0  0  0  0  0  0  0  0999 V2000
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    0.7812   -1.4959    8.6285 C   0  0  0  0  0
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M  END

>  <Chemical Name>
d[Cha4,Orn8]VP

>  <PubChem CID>
16109438

>  <Formula>
C49H69N11O11S2

>  <Molecular Weight>
1052.277000

>  <IUPAC Name>
(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-10-(cyclohexylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1CCC(CC1)CC2C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)NC(C(=O)N2)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N5CCCC5C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N

>  <Isomeric SMILES>
C1CCC(CC1)C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C49H69N11O11S2/c50-20-7-13-33(43(65)53-27-41(52)63)55-48(70)39-14-8-21-60(39)49(71)38-28-73-72-22-19-42(64)54-34(25-31-15-17-32(61)18-16-31)44(66)56-35(23-29-9-3-1-4-10-29)45(67)57-36(24-30-11-5-2-6-12-30)46(68)58-37(26-40(51)62)47(69)59-38/h1,3-4,9-10,15-18,30,33-39,61H,2,5-8,11-14,19-28,50H2,(H2,51,62)(H2,52,63)(H,53,65)(H,54,64)(H,55,70)(H,56,66)(H,57,67)(H,58,68)(H,59,69)/t33-,34-,35-,36-,37-,38-,39-/m0/s1

>  <InChI Key>
CADGMGWLZUBCQD-ZTYVOHGWSA-N

