(3S,6S,7R,9aS)-N-[(1S)-7-[[2-[4-[[(2S)-2-[[(3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxo-1-phenylheptyl]-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C75H101N13O10 — CID 157482780

About (3S,6S,7R,9aS)-N-[(1S)-7-[[2-[4-[[(2S)-2-[[(3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxo-1-phenylheptyl]-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,6S,7R,9aS)-N-[(1S)-7-[[2-[4-[[(2S)-2-[[(3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxo-1-phenylheptyl]-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 157482780) has the molecular formula C75H101N13O10 and a molecular weight of 1344.71 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-N-[(1S)-7-[[2-[4-[[(2S)-2-[[(3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxo-1-phenylheptyl]-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]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)-7-[[2-[4-[[(2S)-2-[[(3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxo-1-phenylheptyl]-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 157482780
• Molecular Formula: C75H101N13O10
• Molecular Weight: 1344.71 g/mol
• Exact Mass: 1343.78
• IUPAC Name: (3S,6S,7R,9aS)-N-[(1S)-7-[[2-[4-[[(2S)-2-[[(3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxo-1-phenylheptyl]-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccccc1)CC[C@H]2C(=O)N[C@H](C(=O)CCCCCNc1c(NCCCCNC(=O)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CCNCc4ccccc4)[C@H](NC(=O)[C@H](C)NC)C(=O)N32)c2ccccc2)c(=O)c1=O)c1ccccc1
• InChI: InChI=1S/C75H101N13O10/c1-48(76-3)69(92)85-63-54(39-44-78-46-50-22-10-5-11-23-50)31-33-56-35-37-58(87(56)74(63)97)71(94)83-61(52-26-14-7-15-27-52)60(89)30-18-9-19-41-80-65-66(68(91)67(65)90)81-42-20-21-43-82-73(96)62(53-28-16-8-17-29-53)84-72(95)59-38-36-57-34-32-55(40-45-79-47-51-24-12-6-13-25-51)64(75(98)88(57)59)86-70(93)49(2)77-4/h5-8,10-17,22-29,48-49,54-59,61-64,76-81H,9,18-21,30-47H2,1-4H3,(H,82,96)(H,83,94)(H,84,95)(H,85,92)(H,86,93)/t48-,49-,54+,55+,56-,57-,58-,59-,61-,62-,63-,64-/m0/s1
• InChIKey: BWIUGDPIYTUYDS-IHLCNNLDSA-N
• XLogP: 4.93
• TPSA: 309.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.71
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-N-[(1S)-7-[[2-[4-[[(2S)-2-[[(3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxo-1-phenylheptyl]-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]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)-7-[[2-[4-[[(2S)-2-[[(3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxo-1-phenylheptyl]-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 157482780) is (3S,6S,7R,9aS)-N-[(1S)-7-[[2-[4-[[(2S)-2-[[(3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxo-1-phenylheptyl]-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]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)-7-[[2-[4-[[(2S)-2-[[(3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxo-1-phenylheptyl]-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]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)-7-[[2-[4-[[(2S)-2-[[(3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxo-1-phenylheptyl]-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccccc1)CC[C@H]2C(=O)N[C@H](C(=O)CCCCCNc1c(NCCCCNC(=O)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CCNCc4ccccc4)[C@H](NC(=O)[C@H](C)NC)C(=O)N32)c2ccccc2)c(=O)c1=O)c1ccccc1.

What is the InChIKey of (3S,6S,7R,9aS)-N-[(1S)-7-[[2-[4-[[(2S)-2-[[(3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxo-1-phenylheptyl]-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is BWIUGDPIYTUYDS-IHLCNNLDSA-N. The full InChI is InChI=1S/C75H101N13O10/c1-48(76-3)69(92)85-63-54(39-44-78-46-50-22-10-5-11-23-50)31-33-56-35-37-58(87(56)74(63)97)71(94)83-61(52-26-14-7-15-27-52)60(89)30-18-9-19-41-80-65-66(68(91)67(65)90)81-42-20-21-43-82-73(96)62(53-28-16-8-17-29-53)84-72(95)59-38-36-57-34-32-55(40-45-79-47-51-24-12-6-13-25-51)64(75(98)88(57)59)86-70(93)49(2)77-4/h5-8,10-17,22-29,48-49,54-59,61-64,76-81H,9,18-21,30-47H2,1-4H3,(H,82,96)(H,83,94)(H,84,95)(H,85,92)(H,86,93)/t48-,49-,54+,55+,56-,57-,58-,59-,61-,62-,63-,64-/m0/s1.

What are the key properties of (3S,6S,7R,9aS)-N-[(1S)-7-[[2-[4-[[(2S)-2-[[(3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxo-1-phenylheptyl]-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

(3S,6S,7R,9aS)-N-[(1S)-7-[[2-[4-[[(2S)-2-[[(3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxo-1-phenylheptyl]-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 1344.71 g/mol, XLogP of 4.93, 37 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-N-[(1S)-7-[[2-[4-[[(2S)-2-[[(3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-oxo-1-phenylheptyl]-7-[2-(benzylamino)ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 157482780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).