N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide

C38H44N6O4 — CID 15594287

About N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide

N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide (PubChem CID 15594287) has the molecular formula C38H44N6O4 and a molecular weight of 648.81 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
• PubChem CID: 15594287
• Molecular Formula: C38H44N6O4
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.34
• IUPAC Name: N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)[C@@H](O)CC(=O)NN
• InChI: InChI=1S/C38H44N6O4/c1-24(2)17-33(35(45)21-36(46)44-39)42-38(48)34(20-30-22-40-23-41-30)43-37(47)29(18-27-13-7-11-25-9-3-5-15-31(25)27)19-28-14-8-12-26-10-4-6-16-32(26)28/h3-16,22-24,29,33-35,45H,17-21,39H2,1-2H3,(H,40,41)(H,42,48)(H,43,47)(H,44,46)/t33-,34-,35-/m0/s1
• InChIKey: WXGQOKNFIGHKCC-IMKBVMFZSA-N
• XLogP: 4.12
• TPSA: 162.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide?

The IUPAC name of N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide (CID 15594287) is N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide.

What is the SMILES notation for N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide?

The canonical SMILES for N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)[C@@H](O)CC(=O)NN.

What is the InChIKey of N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide?

The InChIKey is WXGQOKNFIGHKCC-IMKBVMFZSA-N. The full InChI is InChI=1S/C38H44N6O4/c1-24(2)17-33(35(45)21-36(46)44-39)42-38(48)34(20-30-22-40-23-41-30)43-37(47)29(18-27-13-7-11-25-9-3-5-15-31(25)27)19-28-14-8-12-26-10-4-6-16-32(26)28/h3-16,22-24,29,33-35,45H,17-21,39H2,1-2H3,(H,40,41)(H,42,48)(H,43,47)(H,44,46)/t33-,34-,35-/m0/s1.

What are the key properties of N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide?

N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide has a molecular weight of 648.81 g/mol, XLogP of 4.12, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide is sourced from PubChem (CID 15594287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).