N-[(2S)-1-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]benzamide

C33H42N8O7 — CID 175689932

About N-[(2S)-1-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]benzamide

N-[(2S)-1-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]benzamide (PubChem CID 175689932) has the molecular formula C33H42N8O7 and a molecular weight of 662.75 g/mol. Its IUPAC name is N-[(2S)-1-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]benzamide
• PubChem CID: 175689932
• Molecular Formula: C33H42N8O7
• Molecular Weight: 662.75 g/mol
• Exact Mass: 662.32
• IUPAC Name: N-[(2S)-1-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]benzamide
• SMILES: CCCC[C@H](NC(=O)c1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
• InChI: InChI=1S/C33H42N8O7/c1-3-4-11-24(41-30(45)21-9-6-5-7-10-21)31(46)38-18-27(42)37-19-28(43)40-25(12-8-15-36-33(34)35)32(47)39-22-13-14-23-20(2)16-29(44)48-26(23)17-22/h5-7,9-10,13-14,16-17,24-25H,3-4,8,11-12,15,18-19H2,1-2H3,(H,37,42)(H,38,46)(H,39,47)(H,40,43)(H,41,45)(H4,34,35,36)/t24-,25-/m0/s1
• InChIKey: KNHLCYZOVZEKIG-DQEYMECFSA-N
• XLogP: 0.80
• TPSA: 240.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.75
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]benzamide?

The IUPAC name of N-[(2S)-1-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]benzamide (CID 175689932) is N-[(2S)-1-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]benzamide is CCCC[C@H](NC(=O)c1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.

What is the InChIKey of N-[(2S)-1-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]benzamide?

The InChIKey is KNHLCYZOVZEKIG-DQEYMECFSA-N. The full InChI is InChI=1S/C33H42N8O7/c1-3-4-11-24(41-30(45)21-9-6-5-7-10-21)31(46)38-18-27(42)37-19-28(43)40-25(12-8-15-36-33(34)35)32(47)39-22-13-14-23-20(2)16-29(44)48-26(23)17-22/h5-7,9-10,13-14,16-17,24-25H,3-4,8,11-12,15,18-19H2,1-2H3,(H,37,42)(H,38,46)(H,39,47)(H,40,43)(H,41,45)(H4,34,35,36)/t24-,25-/m0/s1.

What are the key properties of N-[(2S)-1-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]benzamide?

N-[(2S)-1-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]benzamide has a molecular weight of 662.75 g/mol, XLogP of 0.80, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]benzamide is sourced from PubChem (CID 175689932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).