benzyl N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[2-(4-phenylbutanoyl)hydrazinyl]heptan-4-yl]amino]-1-oxopropan-2-yl]carbamate

C45H55N7O7 — CID 57007799

About benzyl N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[2-(4-phenylbutanoyl)hydrazinyl]heptan-4-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[2-(4-phenylbutanoyl)hydrazinyl]heptan-4-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 57007799) has the molecular formula C45H55N7O7 and a molecular weight of 805.98 g/mol. Its IUPAC name is benzyl N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[2-(4-phenylbutanoyl)hydrazinyl]heptan-4-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[2-(4-phenylbutanoyl)hydrazinyl]heptan-4-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 57007799
• Molecular Formula: C45H55N7O7
• Molecular Weight: 805.98 g/mol
• Exact Mass: 805.42
• IUPAC Name: benzyl N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[2-(4-phenylbutanoyl)hydrazinyl]heptan-4-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NNC(=O)CCCc1ccccc1
• InChI: InChI=1S/C45H55N7O7/c1-30(2)24-37(40(53)26-42(55)50-49-41(54)23-12-18-32-14-6-4-7-15-32)47-43(56)38(48-45(58)59-28-33-16-8-5-9-17-33)25-35-27-51(44(57)31(3)46)29-52(35)39-22-13-20-34-19-10-11-21-36(34)39/h4-11,13-17,19-22,27,30-31,37-38,40,53H,12,18,23-26,28-29,46H2,1-3H3,(H,47,56)(H,48,58)(H,49,54)(H,50,55)/t31-,37-,38+,40-/m0/s1
• InChIKey: VAAKYONAEFLFEP-LYOSSIPZSA-N
• XLogP: 4.77
• TPSA: 195.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.98
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[2-(4-phenylbutanoyl)hydrazinyl]heptan-4-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[2-(4-phenylbutanoyl)hydrazinyl]heptan-4-yl]amino]-1-oxopropan-2-yl]carbamate (CID 57007799) is benzyl N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[2-(4-phenylbutanoyl)hydrazinyl]heptan-4-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[2-(4-phenylbutanoyl)hydrazinyl]heptan-4-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[2-(4-phenylbutanoyl)hydrazinyl]heptan-4-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NNC(=O)CCCc1ccccc1.

What is the InChIKey of benzyl N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[2-(4-phenylbutanoyl)hydrazinyl]heptan-4-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is VAAKYONAEFLFEP-LYOSSIPZSA-N. The full InChI is InChI=1S/C45H55N7O7/c1-30(2)24-37(40(53)26-42(55)50-49-41(54)23-12-18-32-14-6-4-7-15-32)47-43(56)38(48-45(58)59-28-33-16-8-5-9-17-33)25-35-27-51(44(57)31(3)46)29-52(35)39-22-13-20-34-19-10-11-21-36(34)39/h4-11,13-17,19-22,27,30-31,37-38,40,53H,12,18,23-26,28-29,46H2,1-3H3,(H,47,56)(H,48,58)(H,49,54)(H,50,55)/t31-,37-,38+,40-/m0/s1.

What are the key properties of benzyl N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[2-(4-phenylbutanoyl)hydrazinyl]heptan-4-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[2-(4-phenylbutanoyl)hydrazinyl]heptan-4-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 805.98 g/mol, XLogP of 4.77, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[2-(4-phenylbutanoyl)hydrazinyl]heptan-4-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 57007799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).