benzyl 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate

C29H41N5O5 — CID 123802560

About benzyl 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate

benzyl 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate (PubChem CID 123802560) has the molecular formula C29H41N5O5 and a molecular weight of 539.68 g/mol. Its IUPAC name is benzyl 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: benzyl 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate
• PubChem CID: 123802560
• Molecular Formula: C29H41N5O5
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.31
• IUPAC Name: benzyl 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate
• SMILES: CC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(CCN(C)C(C(=O)OCc2ccccc2)C(C)C)cc1
• InChI: InChI=1S/C29H41N5O5/c1-20(2)26(28(37)39-19-23-9-6-5-7-10-23)34(4)18-16-22-12-14-24(15-13-22)33-27(36)25(32-21(3)35)11-8-17-31-29(30)38/h5-7,9-10,12-15,20,25-26H,8,11,16-19H2,1-4H3,(H,32,35)(H,33,36)(H3,30,31,38)
• InChIKey: CATVLMUEFYDVKY-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 142.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
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 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate?

The IUPAC name of benzyl 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate (CID 123802560) is benzyl 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate.

What is the SMILES notation for benzyl 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate?

The canonical SMILES for benzyl 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate is CC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(CCN(C)C(C(=O)OCc2ccccc2)C(C)C)cc1.

What is the InChIKey of benzyl 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate?

The InChIKey is CATVLMUEFYDVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O5/c1-20(2)26(28(37)39-19-23-9-6-5-7-10-23)34(4)18-16-22-12-14-24(15-13-22)33-27(36)25(32-21(3)35)11-8-17-31-29(30)38/h5-7,9-10,12-15,20,25-26H,8,11,16-19H2,1-4H3,(H,32,35)(H,33,36)(H3,30,31,38).

What are the key properties of benzyl 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate?

benzyl 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate has a molecular weight of 539.68 g/mol, XLogP of 2.82, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate is sourced from PubChem (CID 123802560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).