N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide

C27H45N5O4 — CID 155054424

About N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide

N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide (PubChem CID 155054424) has the molecular formula C27H45N5O4 and a molecular weight of 503.69 g/mol. Its IUPAC name is N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
• PubChem CID: 155054424
• Molecular Formula: C27H45N5O4
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.35
• IUPAC Name: N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
• SMILES: CC(C)CCC(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CC(C)C)cc1)C(C)C
• InChI: InChI=1S/C27H45N5O4/c1-17(2)9-14-23(33)32-24(19(5)6)26(35)31-22(8-7-15-29-27(28)36)25(34)30-21-12-10-20(11-13-21)16-18(3)4/h10-13,17-19,22,24H,7-9,14-16H2,1-6H3,(H,30,34)(H,31,35)(H,32,33)(H3,28,29,36)/t22-,24?/m0/s1
• InChIKey: RLAITLHJQZQTBP-OWJIYDKWSA-N
• XLogP: 3.33
• TPSA: 142.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?

The IUPAC name of N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide (CID 155054424) is N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide.

What is the SMILES notation for N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?

The canonical SMILES for N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide is CC(C)CCC(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CC(C)C)cc1)C(C)C.

What is the InChIKey of N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?

The InChIKey is RLAITLHJQZQTBP-OWJIYDKWSA-N. The full InChI is InChI=1S/C27H45N5O4/c1-17(2)9-14-23(33)32-24(19(5)6)26(35)31-22(8-7-15-29-27(28)36)25(34)30-21-12-10-20(11-13-21)16-18(3)4/h10-13,17-19,22,24H,7-9,14-16H2,1-6H3,(H,30,34)(H,31,35)(H,32,33)(H3,28,29,36)/t22-,24?/m0/s1.

What are the key properties of N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?

N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide has a molecular weight of 503.69 g/mol, XLogP of 3.33, 15 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 155054424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).