[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(4-methyl-2-oxochromen-7-yl)carbamate

C29H36N6O7 — CID 59800805

About [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(4-methyl-2-oxochromen-7-yl)carbamate

[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(4-methyl-2-oxochromen-7-yl)carbamate (PubChem CID 59800805) has the molecular formula C29H36N6O7 and a molecular weight of 580.64 g/mol. Its IUPAC name is [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(4-methyl-2-oxochromen-7-yl)carbamate.

Molecular Properties

• Compound Name: [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(4-methyl-2-oxochromen-7-yl)carbamate
• PubChem CID: 59800805
• Molecular Formula: C29H36N6O7
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.26
• IUPAC Name: [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(4-methyl-2-oxochromen-7-yl)carbamate
• SMILES: Cc1cc(=O)oc2cc(NC(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(N)C(C)C)cc3)ccc12
• InChI: InChI=1S/C29H36N6O7/c1-16(2)25(30)27(38)35-22(5-4-12-32-28(31)39)26(37)33-19-8-6-18(7-9-19)15-41-29(40)34-20-10-11-21-17(3)13-24(36)42-23(21)14-20/h6-11,13-14,16,22,25H,4-5,12,15,30H2,1-3H3,(H,33,37)(H,34,40)(H,35,38)(H3,31,32,39)
• InChIKey: MTFCNMWMJMCOCH-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 207.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(4-methyl-2-oxochromen-7-yl)carbamate?

The IUPAC name of [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(4-methyl-2-oxochromen-7-yl)carbamate (CID 59800805) is [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(4-methyl-2-oxochromen-7-yl)carbamate.

What is the SMILES notation for [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(4-methyl-2-oxochromen-7-yl)carbamate?

The canonical SMILES for [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(4-methyl-2-oxochromen-7-yl)carbamate is Cc1cc(=O)oc2cc(NC(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(N)C(C)C)cc3)ccc12.

What is the InChIKey of [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(4-methyl-2-oxochromen-7-yl)carbamate?

The InChIKey is MTFCNMWMJMCOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O7/c1-16(2)25(30)27(38)35-22(5-4-12-32-28(31)39)26(37)33-19-8-6-18(7-9-19)15-41-29(40)34-20-10-11-21-17(3)13-24(36)42-23(21)14-20/h6-11,13-14,16,22,25H,4-5,12,15,30H2,1-3H3,(H,33,37)(H,34,40)(H,35,38)(H3,31,32,39).

What are the key properties of [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(4-methyl-2-oxochromen-7-yl)carbamate?

[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(4-methyl-2-oxochromen-7-yl)carbamate has a molecular weight of 580.64 g/mol, XLogP of 2.71, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(4-methyl-2-oxochromen-7-yl)carbamate is sourced from PubChem (CID 59800805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).