(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

C32H41N5O7S — CID 59441221

About (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (PubChem CID 59441221) has the molecular formula C32H41N5O7S and a molecular weight of 639.78 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
• PubChem CID: 59441221
• Molecular Formula: C32H41N5O7S
• Molecular Weight: 639.78 g/mol
• Exact Mass: 639.27
• IUPAC Name: (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C32H41N5O7S/c1-17(2)28(36-32(41)44-19-8-6-7-9-19)29(38)37-15-21(13-26(37)30(39)40)43-27-14-24(25-16-45-31(35-25)33-18(3)4)34-23-12-20(42-5)10-11-22(23)27/h10-12,14,16-19,21,26,28H,6-9,13,15H2,1-5H3,(H,33,35)(H,36,41)(H,39,40)/t21-,26+,28+/m1/s1
• InChIKey: KBYYBOMWQZORPS-LARUCZGFSA-N
• XLogP: 5.31
• TPSA: 152.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.78
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (CID 59441221) is (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The InChIKey is KBYYBOMWQZORPS-LARUCZGFSA-N. The full InChI is InChI=1S/C32H41N5O7S/c1-17(2)28(36-32(41)44-19-8-6-7-9-19)29(38)37-15-21(13-26(37)30(39)40)43-27-14-24(25-16-45-31(35-25)33-18(3)4)34-23-12-20(42-5)10-11-22(23)27/h10-12,14,16-19,21,26,28H,6-9,13,15H2,1-5H3,(H,33,35)(H,36,41)(H,39,40)/t21-,26+,28+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 639.78 g/mol, XLogP of 5.31, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59441221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).