benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-7-yl)carbamate

C24H27N5O5 — CID 18600623

About benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-7-yl)carbamate

benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-7-yl)carbamate (PubChem CID 18600623) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-7-yl)carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-7-yl)carbamate
• PubChem CID: 18600623
• Molecular Formula: C24H27N5O5
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.20
• IUPAC Name: benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-7-yl)carbamate
• SMILES: Cc1cc(=O)oc2cc(N(C(=O)OCc3ccccc3)C(=O)[C@@H](N)CCCN=C(N)N)ccc12
• InChI: InChI=1S/C24H27N5O5/c1-15-12-21(30)34-20-13-17(9-10-18(15)20)29(22(31)19(25)8-5-11-28-23(26)27)24(32)33-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,19H,5,8,11,14,25H2,1H3,(H4,26,27,28)/t19-/m0/s1
• InChIKey: MMQWUTRTFSJWAS-IBGZPJMESA-N
• XLogP: 2.15
• TPSA: 167.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-7-yl)carbamate?

The IUPAC name of benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-7-yl)carbamate (CID 18600623) is benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-7-yl)carbamate.

What is the SMILES notation for benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-7-yl)carbamate?

The canonical SMILES for benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-7-yl)carbamate is Cc1cc(=O)oc2cc(N(C(=O)OCc3ccccc3)C(=O)[C@@H](N)CCCN=C(N)N)ccc12.

What is the InChIKey of benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-7-yl)carbamate?

The InChIKey is MMQWUTRTFSJWAS-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N5O5/c1-15-12-21(30)34-20-13-17(9-10-18(15)20)29(22(31)19(25)8-5-11-28-23(26)27)24(32)33-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,19H,5,8,11,14,25H2,1H3,(H4,26,27,28)/t19-/m0/s1.

What are the key properties of benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-7-yl)carbamate?

benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-7-yl)carbamate has a molecular weight of 465.51 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-7-yl)carbamate is sourced from PubChem (CID 18600623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).