(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[3-[4-[(S)-[[(2S)-1-[(2S)-2-[[(2R)-2-(methylamino)propanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]amino]-phenylmethyl]phenyl]propylcarbamothioylamino]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C64H88N10O6S — CID 89322973

IUPAC(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[3-[4-[(S)-[[(2S)-1-[(2S)-2-[[(2R)-2-(methylamino)propanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]amino]-phenylmethyl]phenyl]propylcarbamothioylamino]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCCCCC[C@H](NC(=O)[C@@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(CCCNC(=S)NCCCc2ccc([C@@H](NC(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N43)c3ccccc3)cc2)cc1
InChIInChI=1S/C64H88N10O6S/c1-6-7-10-27-52(69-58(75)43(2)65-4)62(79)73-42-19-29-54(73)60(77)71-56(47-22-11-8-12-23-47)49-34-30-45(31-35-49)20-17-40-67-64(81)68-41-18-21-46-32-36-50(37-33-46)57(48-24-13-9-14-25-48)72-61(78)55-39-38-51-26-15-16-28-53(63(80)74(51)55)70-59(76)44(3)66-5/h8-9,11-14,22-25,30-37,43-44,51-57,65-66H,6-7,10,15-21,26-29,38-42H2,1-5H3,(H,69,75)(H,70,76)(H,71,77)(H,72,78)(H2,67,68,81)/t43-,44+,51+,52+,53+,54+,55+,56+,57+/m1/s1
InChIKeySPOSLGMOFVANOY-NRAZDQOLSA-N
MW1125.54 g/mol
LogP6.82
Rot. Bonds27

About (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[3-[4-[(S)-[[(2S)-1-[(2S)-2-[[(2R)-2-(methylamino)propanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]amino]-phenylmethyl]phenyl]propylcarbamothioylamino]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[3-[4-[(S)-[[(2S)-1-[(2S)-2-[[(2R)-2-(methylamino)propanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]amino]-phenylmethyl]phenyl]propylcarbamothioylamino]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 89322973) has the molecular formula C64H88N10O6S and a molecular weight of 1125.54 g/mol. Its IUPAC name is (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[3-[4-[(S)-[[(2S)-1-[(2S)-2-[[(2R)-2-(methylamino)propanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]amino]-phenylmethyl]phenyl]propylcarbamothioylamino]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[3-[4-[(S)-[[(2S)-1-[(2S)-2-[[(2R)-2-(methylamino)propanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]amino]-phenylmethyl]phenyl]propylcarbamothioylamino]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID89322973
Molecular FormulaC64H88N10O6S
Molecular Weight1125.54 g/mol
Exact Mass1124.66
IUPAC Name(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[3-[4-[(S)-[[(2S)-1-[(2S)-2-[[(2R)-2-(methylamino)propanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]amino]-phenylmethyl]phenyl]propylcarbamothioylamino]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCCCCC[C@H](NC(=O)[C@@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(CCCNC(=S)NCCCc2ccc([C@@H](NC(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N43)c3ccccc3)cc2)cc1
InChIInChI=1S/C64H88N10O6S/c1-6-7-10-27-52(69-58(75)43(2)65-4)62(79)73-42-19-29-54(73)60(77)71-56(47-22-11-8-12-23-47)49-34-30-45(31-35-49)20-17-40-67-64(81)68-41-18-21-46-32-36-50(37-33-46)57(48-24-13-9-14-25-48)72-61(78)55-39-38-51-26-15-16-28-53(63(80)74(51)55)70-59(76)44(3)66-5/h8-9,11-14,22-25,30-37,43-44,51-57,65-66H,6-7,10,15-21,26-29,38-42H2,1-5H3,(H,69,75)(H,70,76)(H,71,77)(H,72,78)(H2,67,68,81)/t43-,44+,51+,52+,53+,54+,55+,56+,57+/m1/s1
InChIKeySPOSLGMOFVANOY-NRAZDQOLSA-N
XLogP6.82
TPSA205.14 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.54
LogP ≤ 56.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[3-[4-[(S)-[[(2S)-1-[(2S)-2-[[(2R)-2-(methylamino)propanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]amino]-phenylmethyl]phenyl]propylcarbamothioylamino]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide with MolForge

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Related Compounds

(2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide
CID 122192546
(3S,6S,11aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxamide
CID 59207969
(2S)-N-benzhydryl-1-[(2S)-6-[[4-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamoylamino]phenyl]carbamoylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide
CID 122192552
6-[[(2R)-2-(methylamino)propanoyl]amino]-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 134579296
(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[4-[[1-[3-[4-[(S)-[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 24955434
(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[4-[4-[4-[4-[(S)-[[(6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;hydrochloride
CID 156898288
(3S,6S,8aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 147714118
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-3-(3-phenylpropanoyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 25172877
9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate
CID 122192544
(5S,10aR)-3-[[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]methyl]phenyl]methyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 59705690
(2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 122192538
(5S,8S,10aR)-N-benzhydryl-5-[2-(methylamino)propanoylamino]-3-methylsulfonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 90058584

Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[3-[4-[(S)-[[(2S)-1-[(2S)-2-[[(2R)-2-(methylamino)propanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]amino]-phenylmethyl]phenyl]propylcarbamothioylamino]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The IUPAC name of (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[3-[4-[(S)-[[(2S)-1-[(2S)-2-[[(2R)-2-(methylamino)propanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]amino]-phenylmethyl]phenyl]propylcarbamothioylamino]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 89322973) is (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[3-[4-[(S)-[[(2S)-1-[(2S)-2-[[(2R)-2-(methylamino)propanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]amino]-phenylmethyl]phenyl]propylcarbamothioylamino]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.
What is the SMILES notation for (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[3-[4-[(S)-[[(2S)-1-[(2S)-2-[[(2R)-2-(methylamino)propanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]amino]-phenylmethyl]phenyl]propylcarbamothioylamino]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The canonical SMILES for (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[3-[4-[(S)-[[(2S)-1-[(2S)-2-[[(2R)-2-(methylamino)propanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]amino]-phenylmethyl]phenyl]propylcarbamothioylamino]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CCCCC[C@H](NC(=O)[C@@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(CCCNC(=S)NCCCc2ccc([C@@H](NC(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N43)c3ccccc3)cc2)cc1.
What is the InChIKey of (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[3-[4-[(S)-[[(2S)-1-[(2S)-2-[[(2R)-2-(methylamino)propanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]amino]-phenylmethyl]phenyl]propylcarbamothioylamino]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is SPOSLGMOFVANOY-NRAZDQOLSA-N. The full InChI is InChI=1S/C64H88N10O6S/c1-6-7-10-27-52(69-58(75)43(2)65-4)62(79)73-42-19-29-54(73)60(77)71-56(47-22-11-8-12-23-47)49-34-30-45(31-35-49)20-17-40-67-64(81)68-41-18-21-46-32-36-50(37-33-46)57(48-24-13-9-14-25-48)72-61(78)55-39-38-51-26-15-16-28-53(63(80)74(51)55)70-59(76)44(3)66-5/h8-9,11-14,22-25,30-37,43-44,51-57,65-66H,6-7,10,15-21,26-29,38-42H2,1-5H3,(H,69,75)(H,70,76)(H,71,77)(H,72,78)(H2,67,68,81)/t43-,44+,51+,52+,53+,54+,55+,56+,57+/m1/s1.
What are the key properties of (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[3-[4-[(S)-[[(2S)-1-[(2S)-2-[[(2R)-2-(methylamino)propanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]amino]-phenylmethyl]phenyl]propylcarbamothioylamino]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[3-[4-[(S)-[[(2S)-1-[(2S)-2-[[(2R)-2-(methylamino)propanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]amino]-phenylmethyl]phenyl]propylcarbamothioylamino]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 1125.54 g/mol, XLogP of 6.82, 27 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[3-[4-[(S)-[[(2S)-1-[(2S)-2-[[(2R)-2-(methylamino)propanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]amino]-phenylmethyl]phenyl]propylcarbamothioylamino]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 89322973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).