(4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate

C26H41N5O7 — CID 90805918

About (4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate

(4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate (PubChem CID 90805918) has the molecular formula C26H41N5O7 and a molecular weight of 535.64 g/mol. Its IUPAC name is (4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: (4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
• PubChem CID: 90805918
• Molecular Formula: C26H41N5O7
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.30
• IUPAC Name: (4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
• SMILES: CCCc1ccc(NC(=O)OC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C26H41N5O7/c1-7-9-17-11-13-18(14-12-17)29-24(35)37-22(33)19(10-8-15-28-23(27)34)30-21(32)20(16(2)3)31-25(36)38-26(4,5)6/h11-14,16,19-20H,7-10,15H2,1-6H3,(H,29,35)(H,30,32)(H,31,36)(H3,27,28,34)
• InChIKey: MGOMTRYSOSJISQ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 177.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate?

The IUPAC name of (4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate (CID 90805918) is (4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate.

What is the SMILES notation for (4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate?

The canonical SMILES for (4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate is CCCc1ccc(NC(=O)OC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1.

What is the InChIKey of (4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate?

The InChIKey is MGOMTRYSOSJISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O7/c1-7-9-17-11-13-18(14-12-17)29-24(35)37-22(33)19(10-8-15-28-23(27)34)30-21(32)20(16(2)3)31-25(36)38-26(4,5)6/h11-14,16,19-20H,7-10,15H2,1-6H3,(H,29,35)(H,30,32)(H,31,36)(H3,27,28,34).

What are the key properties of (4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate?

(4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate has a molecular weight of 535.64 g/mol, XLogP of 3.20, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-propylphenyl)carbamoyl 5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate is sourced from PubChem (CID 90805918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).