(2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid

C63H95N7O15 — CID 158995889

IUPAC(2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)NC(CCCCn1cc(COCCCCCCCC(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C63H95N7O15/c1-60(2,3)82-53(73)35-33-50(57(78)84-62(7,8)9)66-58(79)65-49(56(77)83-61(4,5)6)31-23-24-36-70-41-46(68-69-70)42-81-37-25-15-13-14-22-30-47(71)40-45(38-43-26-18-16-19-27-43)54(74)64-51(39-44-28-20-17-21-29-44)52(72)34-32-48(55(75)76)67-59(80)85-63(10,11)12/h16-21,26-29,41,45,48-51H,13-15,22-25,30-40,42H2,1-12H3,(H,64,74)(H,67,80)(H,75,76)(H2,65,66,79)/t45-,48+,49?,50+,51+/m1/s1
InChIKeyWDQQRSDUOVVGEA-YXCDDRJLSA-N
MW1190.49 g/mol
LogP9.02
Rot. Bonds36

About (2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid

(2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid (PubChem CID 158995889) has the molecular formula C63H95N7O15 and a molecular weight of 1190.49 g/mol. Its IUPAC name is (2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid.

Molecular Properties

Compound Name(2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid
PubChem CID158995889
Molecular FormulaC63H95N7O15
Molecular Weight1190.49 g/mol
Exact Mass1189.69
IUPAC Name(2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)NC(CCCCn1cc(COCCCCCCCC(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C63H95N7O15/c1-60(2,3)82-53(73)35-33-50(57(78)84-62(7,8)9)66-58(79)65-49(56(77)83-61(4,5)6)31-23-24-36-70-41-46(68-69-70)42-81-37-25-15-13-14-22-30-47(71)40-45(38-43-26-18-16-19-27-43)54(74)64-51(39-44-28-20-17-21-29-44)52(72)34-32-48(55(75)76)67-59(80)85-63(10,11)12/h16-21,26-29,41,45,48-51H,13-15,22-25,30-40,42H2,1-12H3,(H,64,74)(H,67,80)(H,75,76)(H2,65,66,79)/t45-,48+,49?,50+,51+/m1/s1
InChIKeyWDQQRSDUOVVGEA-YXCDDRJLSA-N
XLogP9.02
TPSA298.84 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds36
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001190.49
LogP ≤ 59.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 146234109
ditert-butyl (2S)-2-[[(2S)-6-[4-[[8-[[(2S)-1-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctoxy]methyl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 146234116
ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate
CID 157163408
tert-butyl (4S)-4-[[(2S)-6-[[(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-9-(phenylmethoxycarbonylamino)nonanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate
CID 157150755
ditert-butyl (2S)-2-[[(2S)-6-[4-(6-aminohexyl)triazol-1-yl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295137
ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 118966081
2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 155235911
ditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 162223312
tert-butyl N-[6-[[5-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 3332064
tert-butyl (4S)-4-[[(2S)-6-[[(2R)-9-amino-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate
CID 157150754
ditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate
CID 164730231
ditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 67934595

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid?
The IUPAC name of (2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid (CID 158995889) is (2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid.
What is the SMILES notation for (2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid?
The canonical SMILES for (2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid is CC(C)(C)OC(=O)CC[C@H](NC(=O)NC(CCCCn1cc(COCCCCCCCC(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of (2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid?
The InChIKey is WDQQRSDUOVVGEA-YXCDDRJLSA-N. The full InChI is InChI=1S/C63H95N7O15/c1-60(2,3)82-53(73)35-33-50(57(78)84-62(7,8)9)66-58(79)65-49(56(77)83-61(4,5)6)31-23-24-36-70-41-46(68-69-70)42-81-37-25-15-13-14-22-30-47(71)40-45(38-43-26-18-16-19-27-43)54(74)64-51(39-44-28-20-17-21-29-44)52(72)34-32-48(55(75)76)67-59(80)85-63(10,11)12/h16-21,26-29,41,45,48-51H,13-15,22-25,30-40,42H2,1-12H3,(H,64,74)(H,67,80)(H,75,76)(H2,65,66,79)/t45-,48+,49?,50+,51+/m1/s1.
What are the key properties of (2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid?
(2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid has a molecular weight of 1190.49 g/mol, XLogP of 9.02, 36 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid is sourced from PubChem (CID 158995889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).