(3S,6S,7S,9aS)-N-[(1S)-2-[5-[[2-[5-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-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]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylamino]-2-oxo-1-phenylethyl]-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

C62H90N12O12 — CID 71457647

About (3S,6S,7S,9aS)-N-[(1S)-2-[5-[[2-[5-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-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]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylamino]-2-oxo-1-phenylethyl]-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)-2-[5-[[2-[5-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-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]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylamino]-2-oxo-1-phenylethyl]-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 71457647) has the molecular formula C62H90N12O12 and a molecular weight of 1195.47 g/mol. Its IUPAC name is (3S,6S,7S,9aS)-N-[(1S)-2-[5-[[2-[5-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-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]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylamino]-2-oxo-1-phenylethyl]-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)-2-[5-[[2-[5-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-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]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylamino]-2-oxo-1-phenylethyl]-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: 71457647
• Molecular Formula: C62H90N12O12
• Molecular Weight: 1195.47 g/mol
• Exact Mass: 1194.68
• IUPAC Name: (3S,6S,7S,9aS)-N-[(1S)-2-[5-[[2-[5-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-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]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylamino]-2-oxo-1-phenylethyl]-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]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCCCNc1c(NCCCCCNC(=O)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N32)c2ccccc2)c(=O)c1=O)c1ccccc1
• InChI: InChI=1S/C62H90N12O12/c1-5-43(63-3)55(79)71-49-39(35-75)23-25-41-27-29-45(73(41)61(49)85)57(81)69-47(37-19-11-7-12-20-37)59(83)67-33-17-9-15-31-65-51-52(54(78)53(51)77)66-32-16-10-18-34-68-60(84)48(38-21-13-8-14-22-38)70-58(82)46-30-28-42-26-24-40(36-76)50(62(86)74(42)46)72-56(80)44(6-2)64-4/h7-8,11-14,19-22,39-50,63-66,75-76H,5-6,9-10,15-18,23-36H2,1-4H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)(H,71,79)(H,72,80)/t39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+/m1/s1
• InChIKey: UGUURTYDXRGYRM-ZDURKQSOSA-N
• XLogP: 0.88
• TPSA: 337.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.47
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	12
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,7S,9aS)-N-[(1S)-2-[5-[[2-[5-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-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]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylamino]-2-oxo-1-phenylethyl]-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)-2-[5-[[2-[5-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-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]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylamino]-2-oxo-1-phenylethyl]-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 71457647) is (3S,6S,7S,9aS)-N-[(1S)-2-[5-[[2-[5-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-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]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylamino]-2-oxo-1-phenylethyl]-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)-2-[5-[[2-[5-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-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]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylamino]-2-oxo-1-phenylethyl]-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)-2-[5-[[2-[5-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-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]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylamino]-2-oxo-1-phenylethyl]-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]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCCCNc1c(NCCCCCNC(=O)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N32)c2ccccc2)c(=O)c1=O)c1ccccc1.

What is the InChIKey of (3S,6S,7S,9aS)-N-[(1S)-2-[5-[[2-[5-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-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]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylamino]-2-oxo-1-phenylethyl]-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 UGUURTYDXRGYRM-ZDURKQSOSA-N. The full InChI is InChI=1S/C62H90N12O12/c1-5-43(63-3)55(79)71-49-39(35-75)23-25-41-27-29-45(73(41)61(49)85)57(81)69-47(37-19-11-7-12-20-37)59(83)67-33-17-9-15-31-65-51-52(54(78)53(51)77)66-32-16-10-18-34-68-60(84)48(38-21-13-8-14-22-38)70-58(82)46-30-28-42-26-24-40(36-76)50(62(86)74(42)46)72-56(80)44(6-2)64-4/h7-8,11-14,19-22,39-50,63-66,75-76H,5-6,9-10,15-18,23-36H2,1-4H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)(H,71,79)(H,72,80)/t39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+/m1/s1.

What are the key properties of (3S,6S,7S,9aS)-N-[(1S)-2-[5-[[2-[5-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-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]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylamino]-2-oxo-1-phenylethyl]-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)-2-[5-[[2-[5-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-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]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylamino]-2-oxo-1-phenylethyl]-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 1195.47 g/mol, XLogP of 0.88, 32 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7S,9aS)-N-[(1S)-2-[5-[[2-[5-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-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]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]pentylamino]-2-oxo-1-phenylethyl]-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 71457647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).