[(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate

C24H29F2N5O6 — CID 170611274

About [(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate

[(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate (PubChem CID 170611274) has the molecular formula C24H29F2N5O6 and a molecular weight of 521.52 g/mol. Its IUPAC name is [(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate
• PubChem CID: 170611274
• Molecular Formula: C24H29F2N5O6
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.21
• IUPAC Name: [(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate
• SMILES: CC(C)C(N)C(=O)OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)CNC(=O)c1cc2cc(F)cc(F)c2[nH]1
• InChI: InChI=1S/C24H29F2N5O6/c1-11(2)20(27)24(36)37-10-18(32)16(6-12-3-4-28-22(12)34)30-19(33)9-29-23(35)17-7-13-5-14(25)8-15(26)21(13)31-17/h5,7-8,11-12,16,20,31H,3-4,6,9-10,27H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)/t12-,16-,20?/m0/s1
• InChIKey: BQWDDCWOMZVGLQ-NGXDJNPKSA-N
• XLogP: 0.28
• TPSA: 172.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate?

The IUPAC name of [(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate (CID 170611274) is [(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate.

What is the SMILES notation for [(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate?

The canonical SMILES for [(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)CNC(=O)c1cc2cc(F)cc(F)c2[nH]1.

What is the InChIKey of [(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate?

The InChIKey is BQWDDCWOMZVGLQ-NGXDJNPKSA-N. The full InChI is InChI=1S/C24H29F2N5O6/c1-11(2)20(27)24(36)37-10-18(32)16(6-12-3-4-28-22(12)34)30-19(33)9-29-23(35)17-7-13-5-14(25)8-15(26)21(13)31-17/h5,7-8,11-12,16,20,31H,3-4,6,9-10,27H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)/t12-,16-,20?/m0/s1.

What are the key properties of [(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate?

[(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate has a molecular weight of 521.52 g/mol, XLogP of 0.28, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 170611274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).