benzyl N-[(2S)-1-amino-1-oxo-4-[6-[4-(phenylmethoxycarbonylamino)butyl]naphthalen-2-yl]butan-2-yl]-N-(3-aminopropyl)carbamate

C37H44N4O5 — CID 90223888

About benzyl N-[(2S)-1-amino-1-oxo-4-[6-[4-(phenylmethoxycarbonylamino)butyl]naphthalen-2-yl]butan-2-yl]-N-(3-aminopropyl)carbamate

benzyl N-[(2S)-1-amino-1-oxo-4-[6-[4-(phenylmethoxycarbonylamino)butyl]naphthalen-2-yl]butan-2-yl]-N-(3-aminopropyl)carbamate (PubChem CID 90223888) has the molecular formula C37H44N4O5 and a molecular weight of 624.78 g/mol. Its IUPAC name is benzyl N-[(2S)-1-amino-1-oxo-4-[6-[4-(phenylmethoxycarbonylamino)butyl]naphthalen-2-yl]butan-2-yl]-N-(3-aminopropyl)carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-amino-1-oxo-4-[6-[4-(phenylmethoxycarbonylamino)butyl]naphthalen-2-yl]butan-2-yl]-N-(3-aminopropyl)carbamate
• PubChem CID: 90223888
• Molecular Formula: C37H44N4O5
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.33
• IUPAC Name: benzyl N-[(2S)-1-amino-1-oxo-4-[6-[4-(phenylmethoxycarbonylamino)butyl]naphthalen-2-yl]butan-2-yl]-N-(3-aminopropyl)carbamate
• SMILES: NCCCN(C(=O)OCc1ccccc1)[C@@H](CCc1ccc2cc(CCCCNC(=O)OCc3ccccc3)ccc2c1)C(N)=O
• InChI: InChI=1S/C37H44N4O5/c38-21-9-23-41(37(44)46-27-31-13-5-2-6-14-31)34(35(39)42)20-17-29-16-19-32-24-28(15-18-33(32)25-29)10-7-8-22-40-36(43)45-26-30-11-3-1-4-12-30/h1-6,11-16,18-19,24-25,34H,7-10,17,20-23,26-27,38H2,(H2,39,42)(H,40,43)/t34-/m0/s1
• InChIKey: IVLMLFBZTHRCNJ-UMSFTDKQSA-N
• XLogP: 5.86
• TPSA: 136.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-amino-1-oxo-4-[6-[4-(phenylmethoxycarbonylamino)butyl]naphthalen-2-yl]butan-2-yl]-N-(3-aminopropyl)carbamate?

The IUPAC name of benzyl N-[(2S)-1-amino-1-oxo-4-[6-[4-(phenylmethoxycarbonylamino)butyl]naphthalen-2-yl]butan-2-yl]-N-(3-aminopropyl)carbamate (CID 90223888) is benzyl N-[(2S)-1-amino-1-oxo-4-[6-[4-(phenylmethoxycarbonylamino)butyl]naphthalen-2-yl]butan-2-yl]-N-(3-aminopropyl)carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-amino-1-oxo-4-[6-[4-(phenylmethoxycarbonylamino)butyl]naphthalen-2-yl]butan-2-yl]-N-(3-aminopropyl)carbamate?

The canonical SMILES for benzyl N-[(2S)-1-amino-1-oxo-4-[6-[4-(phenylmethoxycarbonylamino)butyl]naphthalen-2-yl]butan-2-yl]-N-(3-aminopropyl)carbamate is NCCCN(C(=O)OCc1ccccc1)[C@@H](CCc1ccc2cc(CCCCNC(=O)OCc3ccccc3)ccc2c1)C(N)=O.

What is the InChIKey of benzyl N-[(2S)-1-amino-1-oxo-4-[6-[4-(phenylmethoxycarbonylamino)butyl]naphthalen-2-yl]butan-2-yl]-N-(3-aminopropyl)carbamate?

The InChIKey is IVLMLFBZTHRCNJ-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H44N4O5/c38-21-9-23-41(37(44)46-27-31-13-5-2-6-14-31)34(35(39)42)20-17-29-16-19-32-24-28(15-18-33(32)25-29)10-7-8-22-40-36(43)45-26-30-11-3-1-4-12-30/h1-6,11-16,18-19,24-25,34H,7-10,17,20-23,26-27,38H2,(H2,39,42)(H,40,43)/t34-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-amino-1-oxo-4-[6-[4-(phenylmethoxycarbonylamino)butyl]naphthalen-2-yl]butan-2-yl]-N-(3-aminopropyl)carbamate?

benzyl N-[(2S)-1-amino-1-oxo-4-[6-[4-(phenylmethoxycarbonylamino)butyl]naphthalen-2-yl]butan-2-yl]-N-(3-aminopropyl)carbamate has a molecular weight of 624.78 g/mol, XLogP of 5.86, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-amino-1-oxo-4-[6-[4-(phenylmethoxycarbonylamino)butyl]naphthalen-2-yl]butan-2-yl]-N-(3-aminopropyl)carbamate is sourced from PubChem (CID 90223888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).