(2S)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[(2S)-3-methyl-2-(quinolin-2-ylamino)butanoyl]amino]pentanamide

C27H34N6O4 — CID 155204366

About (2S)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[(2S)-3-methyl-2-(quinolin-2-ylamino)butanoyl]amino]pentanamide

(2S)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[(2S)-3-methyl-2-(quinolin-2-ylamino)butanoyl]amino]pentanamide (PubChem CID 155204366) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[(2S)-3-methyl-2-(quinolin-2-ylamino)butanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[(2S)-3-methyl-2-(quinolin-2-ylamino)butanoyl]amino]pentanamide
• PubChem CID: 155204366
• Molecular Formula: C27H34N6O4
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.26
• IUPAC Name: (2S)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[(2S)-3-methyl-2-(quinolin-2-ylamino)butanoyl]amino]pentanamide
• SMILES: CC(C)[C@H](Nc1ccc2ccccc2n1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C27H34N6O4/c1-17(2)24(33-23-14-11-19-6-3-4-7-21(19)31-23)26(36)32-22(8-5-15-29-27(28)37)25(35)30-20-12-9-18(16-34)10-13-20/h3-4,6-7,9-14,17,22,24,34H,5,8,15-16H2,1-2H3,(H,30,35)(H,31,33)(H,32,36)(H3,28,29,37)/t22-,24-/m0/s1
• InChIKey: RZQAHIPXMPYUTI-UPVQGACJSA-N
• XLogP: 2.74
• TPSA: 158.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	6
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 (2S)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[(2S)-3-methyl-2-(quinolin-2-ylamino)butanoyl]amino]pentanamide?

The IUPAC name of (2S)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[(2S)-3-methyl-2-(quinolin-2-ylamino)butanoyl]amino]pentanamide (CID 155204366) is (2S)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[(2S)-3-methyl-2-(quinolin-2-ylamino)butanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[(2S)-3-methyl-2-(quinolin-2-ylamino)butanoyl]amino]pentanamide?

The canonical SMILES for (2S)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[(2S)-3-methyl-2-(quinolin-2-ylamino)butanoyl]amino]pentanamide is CC(C)[C@H](Nc1ccc2ccccc2n1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of (2S)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[(2S)-3-methyl-2-(quinolin-2-ylamino)butanoyl]amino]pentanamide?

The InChIKey is RZQAHIPXMPYUTI-UPVQGACJSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-17(2)24(33-23-14-11-19-6-3-4-7-21(19)31-23)26(36)32-22(8-5-15-29-27(28)37)25(35)30-20-12-9-18(16-34)10-13-20/h3-4,6-7,9-14,17,22,24,34H,5,8,15-16H2,1-2H3,(H,30,35)(H,31,33)(H,32,36)(H3,28,29,37)/t22-,24-/m0/s1.

What are the key properties of (2S)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[(2S)-3-methyl-2-(quinolin-2-ylamino)butanoyl]amino]pentanamide?

(2S)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[(2S)-3-methyl-2-(quinolin-2-ylamino)butanoyl]amino]pentanamide has a molecular weight of 506.61 g/mol, XLogP of 2.74, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[(2S)-3-methyl-2-(quinolin-2-ylamino)butanoyl]amino]pentanamide is sourced from PubChem (CID 155204366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).