(3S,6S,7R,9aS)-N-[(1S)-2-[4-[[(Z)-3-[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]butylamino]-1,4-dioxopent-2-en-2-yl]amino]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

C75H104N14O10 — CID 130332744

About (3S,6S,7R,9aS)-N-[(1S)-2-[4-[[(Z)-3-[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]butylamino]-1,4-dioxopent-2-en-2-yl]amino]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-[[(Z)-3-[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]butylamino]-1,4-dioxopent-2-en-2-yl]amino]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 130332744) has the molecular formula C75H104N14O10 and a molecular weight of 1361.74 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-N-[(1S)-2-[4-[[(Z)-3-[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]butylamino]-1,4-dioxopent-2-en-2-yl]amino]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-[[(Z)-3-[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]butylamino]-1,4-dioxopent-2-en-2-yl]amino]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: 130332744
• Molecular Formula: C75H104N14O10
• Molecular Weight: 1361.74 g/mol
• Exact Mass: 1360.81
• IUPAC Name: (3S,6S,7R,9aS)-N-[(1S)-2-[4-[[(Z)-3-[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]butylamino]-1,4-dioxopent-2-en-2-yl]amino]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
• SMILES: 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)NCCCCN/C(C=O)=C(\NCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CNCc3ccccc3)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)C(C)=O)c1ccccc1
• InChI: InChI=1S/C75H104N14O10/c1-6-58(76-4)68(92)86-66-54(46-78-44-50-24-12-8-13-25-50)32-34-56-36-38-61(88(56)74(66)98)70(94)84-64(52-28-16-10-17-29-52)72(96)82-42-22-20-40-80-60(48-90)63(49(3)91)81-41-21-23-43-83-73(97)65(53-30-18-11-19-31-53)85-71(95)62-39-37-57-35-33-55(47-79-45-51-26-14-9-15-27-51)67(75(99)89(57)62)87-69(93)59(7-2)77-5/h8-19,24-31,48,54-59,61-62,64-67,76-81H,6-7,20-23,32-47H2,1-5H3,(H,82,96)(H,83,97)(H,84,94)(H,85,95)(H,86,92)(H,87,93)/b63-60-/t54-,55-,56+,57+,58+,59+,61+,62+,64+,65+,66+,67+/m1/s1
• InChIKey: WOSRXOBBWQGNGH-CGPFTQGDSA-N
• XLogP: 3.76
• TPSA: 321.54 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.74
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-N-[(1S)-2-[4-[[(Z)-3-[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]butylamino]-1,4-dioxopent-2-en-2-yl]amino]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-[[(Z)-3-[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]butylamino]-1,4-dioxopent-2-en-2-yl]amino]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 130332744) is (3S,6S,7R,9aS)-N-[(1S)-2-[4-[[(Z)-3-[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]butylamino]-1,4-dioxopent-2-en-2-yl]amino]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-[[(Z)-3-[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]butylamino]-1,4-dioxopent-2-en-2-yl]amino]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-[[(Z)-3-[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]butylamino]-1,4-dioxopent-2-en-2-yl]amino]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)NCCCCN/C(C=O)=C(\NCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CNCc3ccccc3)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)C(C)=O)c1ccccc1.

What is the InChIKey of (3S,6S,7R,9aS)-N-[(1S)-2-[4-[[(Z)-3-[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]butylamino]-1,4-dioxopent-2-en-2-yl]amino]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 WOSRXOBBWQGNGH-CGPFTQGDSA-N. The full InChI is InChI=1S/C75H104N14O10/c1-6-58(76-4)68(92)86-66-54(46-78-44-50-24-12-8-13-25-50)32-34-56-36-38-61(88(56)74(66)98)70(94)84-64(52-28-16-10-17-29-52)72(96)82-42-22-20-40-80-60(48-90)63(49(3)91)81-41-21-23-43-83-73(97)65(53-30-18-11-19-31-53)85-71(95)62-39-37-57-35-33-55(47-79-45-51-26-14-9-15-27-51)67(75(99)89(57)62)87-69(93)59(7-2)77-5/h8-19,24-31,48,54-59,61-62,64-67,76-81H,6-7,20-23,32-47H2,1-5H3,(H,82,96)(H,83,97)(H,84,94)(H,85,95)(H,86,92)(H,87,93)/b63-60-/t54-,55-,56+,57+,58+,59+,61+,62+,64+,65+,66+,67+/m1/s1.

What are the key properties of (3S,6S,7R,9aS)-N-[(1S)-2-[4-[[(Z)-3-[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]butylamino]-1,4-dioxopent-2-en-2-yl]amino]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-[[(Z)-3-[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]butylamino]-1,4-dioxopent-2-en-2-yl]amino]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 1361.74 g/mol, XLogP of 3.76, 38 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-N-[(1S)-2-[4-[[(Z)-3-[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]butylamino]-1,4-dioxopent-2-en-2-yl]amino]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 130332744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).