(3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(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]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-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

C76H108N12O8 — CID 122661529

IUPAC(3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(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]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-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
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](C(=O)NCCCCC1CCC(CCCCNC(=O)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CNCc4ccccc4)[C@H](NC(=O)[C@H](CC)NC)C(=O)N32)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C76H108N12O8/c1-5-61(77-3)69(89)85-67-57(49-79-47-53-25-11-7-12-26-53)37-39-59-41-43-63(87(59)75(67)95)71(91)83-65(55-29-15-9-16-30-55)73(93)81-45-21-19-23-51-33-35-52(36-34-51)24-20-22-46-82-74(94)66(56-31-17-10-18-32-56)84-72(92)64-44-42-60-40-38-58(50-80-48-54-27-13-8-14-28-54)68(76(96)88(60)64)86-70(90)62(6-2)78-4/h7-18,25-32,51-52,57-68,77-80H,5-6,19-24,33-50H2,1-4H3,(H,81,93)(H,82,94)(H,83,91)(H,84,92)(H,85,89)(H,86,90)/t51?,52?,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+/m1/s1
InChIKeyFSXNPYPZLFQSEW-BPMWQGEFSA-N
MW1317.78 g/mol
LogP7.17
Rot. Bonds34

About (3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(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]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-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

(3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(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]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-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 (PubChem CID 122661529) has the molecular formula C76H108N12O8 and a molecular weight of 1317.78 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(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]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-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.

Molecular Properties

Compound Name(3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(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]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-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
PubChem CID122661529
Molecular FormulaC76H108N12O8
Molecular Weight1317.78 g/mol
Exact Mass1316.84
IUPAC Name(3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(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]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-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
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](C(=O)NCCCCC1CCC(CCCCNC(=O)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CNCc4ccccc4)[C@H](NC(=O)[C@H](CC)NC)C(=O)N32)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C76H108N12O8/c1-5-61(77-3)69(89)85-67-57(49-79-47-53-25-11-7-12-26-53)37-39-59-41-43-63(87(59)75(67)95)71(91)83-65(55-29-15-9-16-30-55)73(93)81-45-21-19-23-51-33-35-52(36-34-51)24-20-22-46-82-74(94)66(56-31-17-10-18-32-56)84-72(92)64-44-42-60-40-38-58(50-80-48-54-27-13-8-14-28-54)68(76(96)88(60)64)86-70(90)62(6-2)78-4/h7-18,25-32,51-52,57-68,77-80H,5-6,19-24,33-50H2,1-4H3,(H,81,93)(H,82,94)(H,83,91)(H,84,92)(H,85,89)(H,86,90)/t51?,52?,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+/m1/s1
InChIKeyFSXNPYPZLFQSEW-BPMWQGEFSA-N
XLogP7.17
TPSA263.34 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001317.78
LogP ≤ 57.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(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]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(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]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-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?
The IUPAC name of (3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(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]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-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 (CID 122661529) is (3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(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]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-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.
What is the SMILES notation for (3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(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]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-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?
The canonical SMILES for (3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(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]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-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 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](C(=O)NCCCCC1CCC(CCCCNC(=O)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CNCc4ccccc4)[C@H](NC(=O)[C@H](CC)NC)C(=O)N32)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of (3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(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]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-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?
The InChIKey is FSXNPYPZLFQSEW-BPMWQGEFSA-N. The full InChI is InChI=1S/C76H108N12O8/c1-5-61(77-3)69(89)85-67-57(49-79-47-53-25-11-7-12-26-53)37-39-59-41-43-63(87(59)75(67)95)71(91)83-65(55-29-15-9-16-30-55)73(93)81-45-21-19-23-51-33-35-52(36-34-51)24-20-22-46-82-74(94)66(56-31-17-10-18-32-56)84-72(92)64-44-42-60-40-38-58(50-80-48-54-27-13-8-14-28-54)68(76(96)88(60)64)86-70(90)62(6-2)78-4/h7-18,25-32,51-52,57-68,77-80H,5-6,19-24,33-50H2,1-4H3,(H,81,93)(H,82,94)(H,83,91)(H,84,92)(H,85,89)(H,86,90)/t51?,52?,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+/m1/s1.
What are the key properties of (3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(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]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-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?
(3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(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]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-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 has a molecular weight of 1317.78 g/mol, XLogP of 7.17, 34 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(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]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-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 is sourced from PubChem (CID 122661529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).