N-[(2S)-1-[[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methoxy-1,2,3,4-tetrahydro-1-benzazocine-6-carboxamide

C34H42N4O6 — CID 169122585

About N-[(2S)-1-[[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methoxy-1,2,3,4-tetrahydro-1-benzazocine-6-carboxamide

N-[(2S)-1-[[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methoxy-1,2,3,4-tetrahydro-1-benzazocine-6-carboxamide (PubChem CID 169122585) has the molecular formula C34H42N4O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is N-[(2S)-1-[[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methoxy-1,2,3,4-tetrahydro-1-benzazocine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methoxy-1,2,3,4-tetrahydro-1-benzazocine-6-carboxamide
• PubChem CID: 169122585
• Molecular Formula: C34H42N4O6
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.31
• IUPAC Name: N-[(2S)-1-[[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methoxy-1,2,3,4-tetrahydro-1-benzazocine-6-carboxamide
• SMILES: COc1cccc2c1C(C(=O)N[C@@H](CC(C)C)C(=O)NC(CC1CCCNC1=O)C(=O)C(=O)c1ccccc1)=CCCCN2
• InChI: InChI=1S/C34H42N4O6/c1-21(2)19-27(38-33(42)24-14-7-8-17-35-25-15-9-16-28(44-3)29(24)25)34(43)37-26(20-23-13-10-18-36-32(23)41)31(40)30(39)22-11-5-4-6-12-22/h4-6,9,11-12,14-16,21,23,26-27,35H,7-8,10,13,17-20H2,1-3H3,(H,36,41)(H,37,43)(H,38,42)/t23?,26?,27-/m0/s1
• InChIKey: FRIMNTGLPVYICF-YTZIBCIGSA-N
• XLogP: 3.67
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methoxy-1,2,3,4-tetrahydro-1-benzazocine-6-carboxamide?

The IUPAC name of N-[(2S)-1-[[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methoxy-1,2,3,4-tetrahydro-1-benzazocine-6-carboxamide (CID 169122585) is N-[(2S)-1-[[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methoxy-1,2,3,4-tetrahydro-1-benzazocine-6-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methoxy-1,2,3,4-tetrahydro-1-benzazocine-6-carboxamide?

The canonical SMILES for N-[(2S)-1-[[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methoxy-1,2,3,4-tetrahydro-1-benzazocine-6-carboxamide is COc1cccc2c1C(C(=O)N[C@@H](CC(C)C)C(=O)NC(CC1CCCNC1=O)C(=O)C(=O)c1ccccc1)=CCCCN2.

What is the InChIKey of N-[(2S)-1-[[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methoxy-1,2,3,4-tetrahydro-1-benzazocine-6-carboxamide?

The InChIKey is FRIMNTGLPVYICF-YTZIBCIGSA-N. The full InChI is InChI=1S/C34H42N4O6/c1-21(2)19-27(38-33(42)24-14-7-8-17-35-25-15-9-16-28(44-3)29(24)25)34(43)37-26(20-23-13-10-18-36-32(23)41)31(40)30(39)22-11-5-4-6-12-22/h4-6,9,11-12,14-16,21,23,26-27,35H,7-8,10,13,17-20H2,1-3H3,(H,36,41)(H,37,43)(H,38,42)/t23?,26?,27-/m0/s1.

What are the key properties of N-[(2S)-1-[[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methoxy-1,2,3,4-tetrahydro-1-benzazocine-6-carboxamide?

N-[(2S)-1-[[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methoxy-1,2,3,4-tetrahydro-1-benzazocine-6-carboxamide has a molecular weight of 602.73 g/mol, XLogP of 3.67, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methoxy-1,2,3,4-tetrahydro-1-benzazocine-6-carboxamide is sourced from PubChem (CID 169122585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).