(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide

C29H49N5O6 — CID 168782540

About (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide

(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide (PubChem CID 168782540) has the molecular formula C29H49N5O6 and a molecular weight of 563.74 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
• PubChem CID: 168782540
• Molecular Formula: C29H49N5O6
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.37
• IUPAC Name: (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
• SMILES: CCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CC(C)C)cc1)C(C)C
• InChI: InChI=1S/C29H49N5O6/c1-6-15-39-17-18-40-16-13-25(35)34-26(21(4)5)28(37)33-24(8-7-14-31-29(30)38)27(36)32-23-11-9-22(10-12-23)19-20(2)3/h9-12,20-21,24,26H,6-8,13-19H2,1-5H3,(H,32,36)(H,33,37)(H,34,35)(H3,30,31,38)/t24-,26-/m0/s1
• InChIKey: YYITXKBWTWVZIU-AHWVRZQESA-N
• XLogP: 2.73
• TPSA: 160.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	5
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)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide?

The IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide (CID 168782540) is (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide.

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

The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide is CCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CC(C)C)cc1)C(C)C.

What is the InChIKey of (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide?

The InChIKey is YYITXKBWTWVZIU-AHWVRZQESA-N. The full InChI is InChI=1S/C29H49N5O6/c1-6-15-39-17-18-40-16-13-25(35)34-26(21(4)5)28(37)33-24(8-7-14-31-29(30)38)27(36)32-23-11-9-22(10-12-23)19-20(2)3/h9-12,20-21,24,26H,6-8,13-19H2,1-5H3,(H,32,36)(H,33,37)(H,34,35)(H3,30,31,38)/t24-,26-/m0/s1.

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

(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide has a molecular weight of 563.74 g/mol, XLogP of 2.73, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide is sourced from PubChem (CID 168782540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).