(2S)-4-methyl-N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-[[(2S)-2-(pent-4-ynoylamino)-3-phenylpropanoyl]amino]pentanamide

C26H36N4O4 — CID 102178832

About (2S)-4-methyl-N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-[[(2S)-2-(pent-4-ynoylamino)-3-phenylpropanoyl]amino]pentanamide

(2S)-4-methyl-N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-[[(2S)-2-(pent-4-ynoylamino)-3-phenylpropanoyl]amino]pentanamide (PubChem CID 102178832) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is (2S)-4-methyl-N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-[[(2S)-2-(pent-4-ynoylamino)-3-phenylpropanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-4-methyl-N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-[[(2S)-2-(pent-4-ynoylamino)-3-phenylpropanoyl]amino]pentanamide
• PubChem CID: 102178832
• Molecular Formula: C26H36N4O4
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.27
• IUPAC Name: (2S)-4-methyl-N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-[[(2S)-2-(pent-4-ynoylamino)-3-phenylpropanoyl]amino]pentanamide
• SMILES: C#CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC=C
• InChI: InChI=1S/C26H36N4O4/c1-6-8-14-23(31)29-22(17-20-12-10-9-11-13-20)26(34)30-21(16-18(3)4)25(33)28-19(5)24(32)27-15-7-2/h1,7,9-13,18-19,21-22H,2,8,14-17H2,3-5H3,(H,27,32)(H,28,33)(H,29,31)(H,30,34)/t19-,21-,22-/m0/s1
• InChIKey: YYDYDCWDIJUBKN-BVSLBCMMSA-N
• XLogP: 1.47
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-[[(2S)-2-(pent-4-ynoylamino)-3-phenylpropanoyl]amino]pentanamide?

The IUPAC name of (2S)-4-methyl-N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-[[(2S)-2-(pent-4-ynoylamino)-3-phenylpropanoyl]amino]pentanamide (CID 102178832) is (2S)-4-methyl-N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-[[(2S)-2-(pent-4-ynoylamino)-3-phenylpropanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-4-methyl-N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-[[(2S)-2-(pent-4-ynoylamino)-3-phenylpropanoyl]amino]pentanamide?

The canonical SMILES for (2S)-4-methyl-N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-[[(2S)-2-(pent-4-ynoylamino)-3-phenylpropanoyl]amino]pentanamide is C#CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC=C.

What is the InChIKey of (2S)-4-methyl-N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-[[(2S)-2-(pent-4-ynoylamino)-3-phenylpropanoyl]amino]pentanamide?

The InChIKey is YYDYDCWDIJUBKN-BVSLBCMMSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-6-8-14-23(31)29-22(17-20-12-10-9-11-13-20)26(34)30-21(16-18(3)4)25(33)28-19(5)24(32)27-15-7-2/h1,7,9-13,18-19,21-22H,2,8,14-17H2,3-5H3,(H,27,32)(H,28,33)(H,29,31)(H,30,34)/t19-,21-,22-/m0/s1.

What are the key properties of (2S)-4-methyl-N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-[[(2S)-2-(pent-4-ynoylamino)-3-phenylpropanoyl]amino]pentanamide?

(2S)-4-methyl-N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-[[(2S)-2-(pent-4-ynoylamino)-3-phenylpropanoyl]amino]pentanamide has a molecular weight of 468.60 g/mol, XLogP of 1.47, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methyl-N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-[[(2S)-2-(pent-4-ynoylamino)-3-phenylpropanoyl]amino]pentanamide is sourced from PubChem (CID 102178832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).