(4S)-5-[[(2S)-1-[(3S)-2-[[(2S)-1-carboxy-3-oxo-4-(1,3-thiazol-5-yloxy)butan-2-yl]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid

C43H57N7O11S — CID 167216645

About (4S)-5-[[(2S)-1-[(3S)-2-[[(2S)-1-carboxy-3-oxo-4-(1,3-thiazol-5-yloxy)butan-2-yl]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[(3S)-2-[[(2S)-1-carboxy-3-oxo-4-(1,3-thiazol-5-yloxy)butan-2-yl]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid (PubChem CID 167216645) has the molecular formula C43H57N7O11S and a molecular weight of 880.03 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[(3S)-2-[[(2S)-1-carboxy-3-oxo-4-(1,3-thiazol-5-yloxy)butan-2-yl]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[(3S)-2-[[(2S)-1-carboxy-3-oxo-4-(1,3-thiazol-5-yloxy)butan-2-yl]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 167216645
• Molecular Formula: C43H57N7O11S
• Molecular Weight: 880.03 g/mol
• Exact Mass: 879.38
• IUPAC Name: (4S)-5-[[(2S)-1-[(3S)-2-[[(2S)-1-carboxy-3-oxo-4-(1,3-thiazol-5-yloxy)butan-2-yl]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](CC(C)(C)C)C1C(=O)N[C@@H](CC(=O)O)C(=O)COc1cncs1)C(C)C
• InChI: InChI=1S/C43H57N7O11S/c1-23(2)35(48-38(56)28-13-12-25-10-8-9-11-27(25)45-28)40(58)46-29(14-15-32(52)53)39(57)49-36(24(3)4)42(60)50-17-16-26(19-43(5,6)7)37(50)41(59)47-30(18-33(54)55)31(51)21-61-34-20-44-22-62-34/h8-13,20,22-24,26,29-30,35-37H,14-19,21H2,1-7H3,(H,46,58)(H,47,59)(H,48,56)(H,49,57)(H,52,53)(H,54,55)/t26-,29+,30+,35+,36+,37?/m1/s1
• InChIKey: QTYPEPSUZVYBDU-NGWOSNLRSA-N
• XLogP: 3.20
• TPSA: 263.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.03
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[(3S)-2-[[(2S)-1-carboxy-3-oxo-4-(1,3-thiazol-5-yloxy)butan-2-yl]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[(3S)-2-[[(2S)-1-carboxy-3-oxo-4-(1,3-thiazol-5-yloxy)butan-2-yl]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid (CID 167216645) is (4S)-5-[[(2S)-1-[(3S)-2-[[(2S)-1-carboxy-3-oxo-4-(1,3-thiazol-5-yloxy)butan-2-yl]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[(3S)-2-[[(2S)-1-carboxy-3-oxo-4-(1,3-thiazol-5-yloxy)butan-2-yl]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[(3S)-2-[[(2S)-1-carboxy-3-oxo-4-(1,3-thiazol-5-yloxy)butan-2-yl]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](CC(C)(C)C)C1C(=O)N[C@@H](CC(=O)O)C(=O)COc1cncs1)C(C)C.

What is the InChIKey of (4S)-5-[[(2S)-1-[(3S)-2-[[(2S)-1-carboxy-3-oxo-4-(1,3-thiazol-5-yloxy)butan-2-yl]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid?

The InChIKey is QTYPEPSUZVYBDU-NGWOSNLRSA-N. The full InChI is InChI=1S/C43H57N7O11S/c1-23(2)35(48-38(56)28-13-12-25-10-8-9-11-27(25)45-28)40(58)46-29(14-15-32(52)53)39(57)49-36(24(3)4)42(60)50-17-16-26(19-43(5,6)7)37(50)41(59)47-30(18-33(54)55)31(51)21-61-34-20-44-22-62-34/h8-13,20,22-24,26,29-30,35-37H,14-19,21H2,1-7H3,(H,46,58)(H,47,59)(H,48,56)(H,49,57)(H,52,53)(H,54,55)/t26-,29+,30+,35+,36+,37?/m1/s1.

What are the key properties of (4S)-5-[[(2S)-1-[(3S)-2-[[(2S)-1-carboxy-3-oxo-4-(1,3-thiazol-5-yloxy)butan-2-yl]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[(3S)-2-[[(2S)-1-carboxy-3-oxo-4-(1,3-thiazol-5-yloxy)butan-2-yl]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 880.03 g/mol, XLogP of 3.20, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[(3S)-2-[[(2S)-1-carboxy-3-oxo-4-(1,3-thiazol-5-yloxy)butan-2-yl]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 167216645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).