(2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid

C25H35N5O7 — CID 175482220

About (2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid

(2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid (PubChem CID 175482220) has the molecular formula C25H35N5O7 and a molecular weight of 517.58 g/mol. Its IUPAC name is (2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid
• PubChem CID: 175482220
• Molecular Formula: C25H35N5O7
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.25
• IUPAC Name: (2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid
• SMILES: C#Cc1cccc(NC(=O)NCCCCC(NC(=O)N[C@@H](CCC(N)=O)C(=O)O)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C25H35N5O7/c1-5-16-9-8-10-17(15-16)28-23(35)27-14-7-6-11-19(22(34)37-25(2,3)4)30-24(36)29-18(21(32)33)12-13-20(26)31/h1,8-10,15,18-19H,6-7,11-14H2,2-4H3,(H2,26,31)(H,32,33)(H2,27,28,35)(H2,29,30,36)/t18-,19?/m0/s1
• InChIKey: YVUBLLJMTFAKMB-OYKVQYDMSA-N
• XLogP: 1.69
• TPSA: 188.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid (CID 175482220) is (2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid is C#Cc1cccc(NC(=O)NCCCCC(NC(=O)N[C@@H](CCC(N)=O)C(=O)O)C(=O)OC(C)(C)C)c1.

What is the InChIKey of (2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid?

The InChIKey is YVUBLLJMTFAKMB-OYKVQYDMSA-N. The full InChI is InChI=1S/C25H35N5O7/c1-5-16-9-8-10-17(15-16)28-23(35)27-14-7-6-11-19(22(34)37-25(2,3)4)30-24(36)29-18(21(32)33)12-13-20(26)31/h1,8-10,15,18-19H,6-7,11-14H2,2-4H3,(H2,26,31)(H,32,33)(H2,27,28,35)(H2,29,30,36)/t18-,19?/m0/s1.

What are the key properties of (2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid has a molecular weight of 517.58 g/mol, XLogP of 1.69, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 175482220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).