(3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid

C80H103F3N16O8 — CID 71454114

IUPAC(3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNCc1ccccc1)CC[C@H]2C(=O)N[C@@H](c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc([C@@H](NC(=O)[C@@H]4CC[C@@H]5CC[C@H](CNCc6ccccc6)[C@H](NC(=O)[C@H](CC)NC)C(=O)N54)c4ccccc4)nn3)cc2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C78H102N16O6.C2HF3O2/c1-5-63(79-3)73(95)85-71-59(49-81-47-55-25-11-7-12-26-55)37-39-61-41-43-67(93(61)77(71)99)75(97)83-69(57-29-15-9-16-30-57)65-51-91(89-87-65)45-21-19-23-53-33-35-54(36-34-53)24-20-22-46-92-52-66(88-90-92)70(58-31-17-10-18-32-58)84-76(98)68-44-42-62-40-38-60(50-82-48-56-27-13-8-14-28-56)72(78(100)94(62)68)86-74(96)64(6-2)80-4;3-2(4,5)1(6)7/h7-18,25-36,51-52,59-64,67-72,79-82H,5-6,19-24,37-50H2,1-4H3,(H,83,97)(H,84,98)(H,85,95)(H,86,96);(H,6,7)/t59-,60-,61+,62+,63+,64+,67+,68+,69+,70+,71+,72+;/m1./s1
InChIKeyCJVMMTVGMCZTJT-QJSXJWEKSA-N
MW1473.80 g/mol
LogP8.04
Rot. Bonds34

About (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid

(3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 71454114) has the molecular formula C80H103F3N16O8 and a molecular weight of 1473.80 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID71454114
Molecular FormulaC80H103F3N16O8
Molecular Weight1473.80 g/mol
Exact Mass1472.81
IUPAC Name(3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNCc1ccccc1)CC[C@H]2C(=O)N[C@@H](c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc([C@@H](NC(=O)[C@@H]4CC[C@@H]5CC[C@H](CNCc6ccccc6)[C@H](NC(=O)[C@H](CC)NC)C(=O)N54)c4ccccc4)nn3)cc2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C78H102N16O6.C2HF3O2/c1-5-63(79-3)73(95)85-71-59(49-81-47-55-25-11-7-12-26-55)37-39-61-41-43-67(93(61)77(71)99)75(97)83-69(57-29-15-9-16-30-57)65-51-91(89-87-65)45-21-19-23-53-33-35-54(36-34-53)24-20-22-46-92-52-66(88-90-92)70(58-31-17-10-18-32-58)84-76(98)68-44-42-62-40-38-60(50-82-48-56-27-13-8-14-28-56)72(78(100)94(62)68)86-74(96)64(6-2)80-4;3-2(4,5)1(6)7/h7-18,25-36,51-52,59-64,67-72,79-82H,5-6,19-24,37-50H2,1-4H3,(H,83,97)(H,84,98)(H,85,95)(H,86,96);(H,6,7)/t59-,60-,61+,62+,63+,64+,67+,68+,69+,70+,71+,72+;/m1./s1
InChIKeyCJVMMTVGMCZTJT-QJSXJWEKSA-N
XLogP8.04
TPSA303.86 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001473.80
LogP ≤ 58.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 71454114) is (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid is CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNCc1ccccc1)CC[C@H]2C(=O)N[C@@H](c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc([C@@H](NC(=O)[C@@H]4CC[C@@H]5CC[C@H](CNCc6ccccc6)[C@H](NC(=O)[C@H](CC)NC)C(=O)N54)c4ccccc4)nn3)cc2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CJVMMTVGMCZTJT-QJSXJWEKSA-N. The full InChI is InChI=1S/C78H102N16O6.C2HF3O2/c1-5-63(79-3)73(95)85-71-59(49-81-47-55-25-11-7-12-26-55)37-39-61-41-43-67(93(61)77(71)99)75(97)83-69(57-29-15-9-16-30-57)65-51-91(89-87-65)45-21-19-23-53-33-35-54(36-34-53)24-20-22-46-92-52-66(88-90-92)70(58-31-17-10-18-32-58)84-76(98)68-44-42-62-40-38-60(50-82-48-56-27-13-8-14-28-56)72(78(100)94(62)68)86-74(96)64(6-2)80-4;3-2(4,5)1(6)7/h7-18,25-36,51-52,59-64,67-72,79-82H,5-6,19-24,37-50H2,1-4H3,(H,83,97)(H,84,98)(H,85,95)(H,86,96);(H,6,7)/t59-,60-,61+,62+,63+,64+,67+,68+,69+,70+,71+,72+;/m1./s1.
What are the key properties of (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 1473.80 g/mol, XLogP of 8.04, 34 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71454114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).