(3S,6S,7S,9aS)-N-[(1S)-5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-4,6-diynoyl]amino]-2-oxo-1-phenylpentyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C62H84N8O10 — CID 159206724

About (3S,6S,7S,9aS)-N-[(1S)-5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-4,6-diynoyl]amino]-2-oxo-1-phenylpentyl]-7-(hydroxymethyl)-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,7S,9aS)-N-[(1S)-5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-4,6-diynoyl]amino]-2-oxo-1-phenylpentyl]-7-(hydroxymethyl)-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 159206724) has the molecular formula C62H84N8O10 and a molecular weight of 1101.40 g/mol. Its IUPAC name is (3S,6S,7S,9aS)-N-[(1S)-5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-4,6-diynoyl]amino]-2-oxo-1-phenylpentyl]-7-(hydroxymethyl)-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,7S,9aS)-N-[(1S)-5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-4,6-diynoyl]amino]-2-oxo-1-phenylpentyl]-7-(hydroxymethyl)-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: 159206724
• Molecular Formula: C62H84N8O10
• Molecular Weight: 1101.40 g/mol
• Exact Mass: 1100.63
• IUPAC Name: (3S,6S,7S,9aS)-N-[(1S)-5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-4,6-diynoyl]amino]-2-oxo-1-phenylpentyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCC(=O)CCC#CC#CCCC(=O)NCCCC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]3CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N31)c1ccccc1)CC[C@H]2C(=O)CCc1ccccc1
• InChI: InChI=1S/C62H84N8O10/c1-5-48(63-3)58(76)67-56-43(28-31-45-33-36-50(69(45)61(56)79)52(73)38-27-41-20-13-11-14-21-41)30-35-47(72)24-17-9-7-8-10-18-26-54(75)65-39-19-25-53(74)55(42-22-15-12-16-23-42)66-60(78)51-37-34-46-32-29-44(40-71)57(62(80)70(46)51)68-59(77)49(6-2)64-4/h11-16,20-23,43-46,48-51,55-57,63-64,71H,5-6,17-19,24-40H2,1-4H3,(H,65,75)(H,66,78)(H,67,76)(H,68,77)/t43-,44-,45+,46+,48+,49+,50+,51+,55+,56+,57+/m1/s1
• InChIKey: KPZCATGQWXHEDX-YWCNNCATSA-N
• XLogP: 3.92
• TPSA: 252.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.40
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7S,9aS)-N-[(1S)-5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-4,6-diynoyl]amino]-2-oxo-1-phenylpentyl]-7-(hydroxymethyl)-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,7S,9aS)-N-[(1S)-5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-4,6-diynoyl]amino]-2-oxo-1-phenylpentyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 159206724) is (3S,6S,7S,9aS)-N-[(1S)-5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-4,6-diynoyl]amino]-2-oxo-1-phenylpentyl]-7-(hydroxymethyl)-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,7S,9aS)-N-[(1S)-5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-4,6-diynoyl]amino]-2-oxo-1-phenylpentyl]-7-(hydroxymethyl)-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,7S,9aS)-N-[(1S)-5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-4,6-diynoyl]amino]-2-oxo-1-phenylpentyl]-7-(hydroxymethyl)-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]1CCC(=O)CCC#CC#CCCC(=O)NCCCC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]3CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N31)c1ccccc1)CC[C@H]2C(=O)CCc1ccccc1.

What is the InChIKey of (3S,6S,7S,9aS)-N-[(1S)-5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-4,6-diynoyl]amino]-2-oxo-1-phenylpentyl]-7-(hydroxymethyl)-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 KPZCATGQWXHEDX-YWCNNCATSA-N. The full InChI is InChI=1S/C62H84N8O10/c1-5-48(63-3)58(76)67-56-43(28-31-45-33-36-50(69(45)61(56)79)52(73)38-27-41-20-13-11-14-21-41)30-35-47(72)24-17-9-7-8-10-18-26-54(75)65-39-19-25-53(74)55(42-22-15-12-16-23-42)66-60(78)51-37-34-46-32-29-44(40-71)57(62(80)70(46)51)68-59(77)49(6-2)64-4/h11-16,20-23,43-46,48-51,55-57,63-64,71H,5-6,17-19,24-40H2,1-4H3,(H,65,75)(H,66,78)(H,67,76)(H,68,77)/t43-,44-,45+,46+,48+,49+,50+,51+,55+,56+,57+/m1/s1.

What are the key properties of (3S,6S,7S,9aS)-N-[(1S)-5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-4,6-diynoyl]amino]-2-oxo-1-phenylpentyl]-7-(hydroxymethyl)-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,7S,9aS)-N-[(1S)-5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-4,6-diynoyl]amino]-2-oxo-1-phenylpentyl]-7-(hydroxymethyl)-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 1101.40 g/mol, XLogP of 3.92, 28 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7S,9aS)-N-[(1S)-5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-4,6-diynoyl]amino]-2-oxo-1-phenylpentyl]-7-(hydroxymethyl)-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 159206724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).