(2S)-N-[(Z,2S,7S)-1-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-8-[(8aS)-8-methoxy-7-(2-phenylethyl)-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-1-yl]-7-[[(3R)-3-amino-3-(methylamino)-2-oxopropyl]amino]-1,8-dioxooct-4-en-2-yl]-2-(methylamino)propanamide

C49H73N9O6 — CID 134579191

About (2S)-N-[(Z,2S,7S)-1-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-8-[(8aS)-8-methoxy-7-(2-phenylethyl)-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-1-yl]-7-[[(3R)-3-amino-3-(methylamino)-2-oxopropyl]amino]-1,8-dioxooct-4-en-2-yl]-2-(methylamino)propanamide

(2S)-N-[(Z,2S,7S)-1-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-8-[(8aS)-8-methoxy-7-(2-phenylethyl)-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-1-yl]-7-[[(3R)-3-amino-3-(methylamino)-2-oxopropyl]amino]-1,8-dioxooct-4-en-2-yl]-2-(methylamino)propanamide (PubChem CID 134579191) has the molecular formula C49H73N9O6 and a molecular weight of 884.18 g/mol. Its IUPAC name is (2S)-N-[(Z,2S,7S)-1-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-8-[(8aS)-8-methoxy-7-(2-phenylethyl)-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-1-yl]-7-[[(3R)-3-amino-3-(methylamino)-2-oxopropyl]amino]-1,8-dioxooct-4-en-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z,2S,7S)-1-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-8-[(8aS)-8-methoxy-7-(2-phenylethyl)-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-1-yl]-7-[[(3R)-3-amino-3-(methylamino)-2-oxopropyl]amino]-1,8-dioxooct-4-en-2-yl]-2-(methylamino)propanamide
• PubChem CID: 134579191
• Molecular Formula: C49H73N9O6
• Molecular Weight: 884.18 g/mol
• Exact Mass: 883.57
• IUPAC Name: (2S)-N-[(Z,2S,7S)-1-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-8-[(8aS)-8-methoxy-7-(2-phenylethyl)-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-1-yl]-7-[[(3R)-3-amino-3-(methylamino)-2-oxopropyl]amino]-1,8-dioxooct-4-en-2-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](C/C=C\C[C@H](NCC(=O)[C@H](N)NC)C(=O)N1CCC2CCCN(CCc3ccccc3)C(OC)[C@H]21)C(=O)N1CC[C@H]2CCCN(CCc3ccccc3)C(=O)[C@H]21
• InChI: InChI=1S/C49H73N9O6/c1-34(51-2)45(60)54-40(47(62)57-31-25-37-19-13-27-55(48(63)42(37)57)29-23-35-15-7-5-8-16-35)22-12-11-21-39(53-33-41(59)44(50)52-3)46(61)58-32-26-38-20-14-28-56(49(64-4)43(38)58)30-24-36-17-9-6-10-18-36/h5-12,15-18,34,37-40,42-44,49,51-53H,13-14,19-33,50H2,1-4H3,(H,54,60)/b12-11-/t34-,37+,38?,39-,40-,42-,43-,44+,49?/m0/s1
• InChIKey: KQDKFZXCJCKIGS-HYWKAUATSA-N
• XLogP: 2.06
• TPSA: 181.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.18
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z,2S,7S)-1-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-8-[(8aS)-8-methoxy-7-(2-phenylethyl)-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-1-yl]-7-[[(3R)-3-amino-3-(methylamino)-2-oxopropyl]amino]-1,8-dioxooct-4-en-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(Z,2S,7S)-1-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-8-[(8aS)-8-methoxy-7-(2-phenylethyl)-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-1-yl]-7-[[(3R)-3-amino-3-(methylamino)-2-oxopropyl]amino]-1,8-dioxooct-4-en-2-yl]-2-(methylamino)propanamide (CID 134579191) is (2S)-N-[(Z,2S,7S)-1-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-8-[(8aS)-8-methoxy-7-(2-phenylethyl)-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-1-yl]-7-[[(3R)-3-amino-3-(methylamino)-2-oxopropyl]amino]-1,8-dioxooct-4-en-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(Z,2S,7S)-1-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-8-[(8aS)-8-methoxy-7-(2-phenylethyl)-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-1-yl]-7-[[(3R)-3-amino-3-(methylamino)-2-oxopropyl]amino]-1,8-dioxooct-4-en-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(Z,2S,7S)-1-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-8-[(8aS)-8-methoxy-7-(2-phenylethyl)-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-1-yl]-7-[[(3R)-3-amino-3-(methylamino)-2-oxopropyl]amino]-1,8-dioxooct-4-en-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H](C/C=C\C[C@H](NCC(=O)[C@H](N)NC)C(=O)N1CCC2CCCN(CCc3ccccc3)C(OC)[C@H]21)C(=O)N1CC[C@H]2CCCN(CCc3ccccc3)C(=O)[C@H]21.

What is the InChIKey of (2S)-N-[(Z,2S,7S)-1-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-8-[(8aS)-8-methoxy-7-(2-phenylethyl)-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-1-yl]-7-[[(3R)-3-amino-3-(methylamino)-2-oxopropyl]amino]-1,8-dioxooct-4-en-2-yl]-2-(methylamino)propanamide?

The InChIKey is KQDKFZXCJCKIGS-HYWKAUATSA-N. The full InChI is InChI=1S/C49H73N9O6/c1-34(51-2)45(60)54-40(47(62)57-31-25-37-19-13-27-55(48(63)42(37)57)29-23-35-15-7-5-8-16-35)22-12-11-21-39(53-33-41(59)44(50)52-3)46(61)58-32-26-38-20-14-28-56(49(64-4)43(38)58)30-24-36-17-9-6-10-18-36/h5-12,15-18,34,37-40,42-44,49,51-53H,13-14,19-33,50H2,1-4H3,(H,54,60)/b12-11-/t34-,37+,38?,39-,40-,42-,43-,44+,49?/m0/s1.

What are the key properties of (2S)-N-[(Z,2S,7S)-1-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-8-[(8aS)-8-methoxy-7-(2-phenylethyl)-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-1-yl]-7-[[(3R)-3-amino-3-(methylamino)-2-oxopropyl]amino]-1,8-dioxooct-4-en-2-yl]-2-(methylamino)propanamide?

(2S)-N-[(Z,2S,7S)-1-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-8-[(8aS)-8-methoxy-7-(2-phenylethyl)-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-1-yl]-7-[[(3R)-3-amino-3-(methylamino)-2-oxopropyl]amino]-1,8-dioxooct-4-en-2-yl]-2-(methylamino)propanamide has a molecular weight of 884.18 g/mol, XLogP of 2.06, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z,2S,7S)-1-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-8-[(8aS)-8-methoxy-7-(2-phenylethyl)-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-1-yl]-7-[[(3R)-3-amino-3-(methylamino)-2-oxopropyl]amino]-1,8-dioxooct-4-en-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 134579191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).