methyl 2-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]carbamoylamino]-3-phenylpropanoate

C28H34N4O7S — CID 163925120

About methyl 2-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]carbamoylamino]-3-phenylpropanoate

methyl 2-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]carbamoylamino]-3-phenylpropanoate (PubChem CID 163925120) has the molecular formula C28H34N4O7S and a molecular weight of 570.67 g/mol. Its IUPAC name is methyl 2-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]carbamoylamino]-3-phenylpropanoate
• PubChem CID: 163925120
• Molecular Formula: C28H34N4O7S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.21
• IUPAC Name: methyl 2-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]carbamoylamino]-3-phenylpropanoate
• SMILES: CCCCCNC(=O)[C@H](Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)NC(=O)NC(Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C28H34N4O7S/c1-3-4-8-15-29-26(34)22(16-20-11-13-21(14-12-20)24-18-25(33)32-40(24,37)38)30-28(36)31-23(27(35)39-2)17-19-9-6-5-7-10-19/h5-7,9-14,18,22-23H,3-4,8,15-17H2,1-2H3,(H,29,34)(H,32,33)(H2,30,31,36)/t22-,23?/m0/s1
• InChIKey: RDUBYXLLWYERIC-NQCNTLBGSA-N
• XLogP: 1.79
• TPSA: 159.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]carbamoylamino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]carbamoylamino]-3-phenylpropanoate (CID 163925120) is methyl 2-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]carbamoylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]carbamoylamino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]carbamoylamino]-3-phenylpropanoate is CCCCCNC(=O)[C@H](Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)NC(=O)NC(Cc1ccccc1)C(=O)OC.

What is the InChIKey of methyl 2-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]carbamoylamino]-3-phenylpropanoate?

The InChIKey is RDUBYXLLWYERIC-NQCNTLBGSA-N. The full InChI is InChI=1S/C28H34N4O7S/c1-3-4-8-15-29-26(34)22(16-20-11-13-21(14-12-20)24-18-25(33)32-40(24,37)38)30-28(36)31-23(27(35)39-2)17-19-9-6-5-7-10-19/h5-7,9-14,18,22-23H,3-4,8,15-17H2,1-2H3,(H,29,34)(H,32,33)(H2,30,31,36)/t22-,23?/m0/s1.

What are the key properties of methyl 2-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]carbamoylamino]-3-phenylpropanoate?

methyl 2-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 570.67 g/mol, XLogP of 1.79, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 163925120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).