(2S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-methoxypyrrolidine-2-carboxamide

C27H29N5O4S — CID 87495420

About (2S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-methoxypyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 87495420) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-methoxypyrrolidine-2-carboxamide
• PubChem CID: 87495420
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: (2S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-methoxypyrrolidine-2-carboxamide
• SMILES: COC1C[C@@H](C(=O)Nc2nc(-c3ccc(C(=O)NC4CC4)cc3)cs2)N(C(=O)[C@H](N)c2ccccc2)C1
• InChI: InChI=1S/C27H29N5O4S/c1-36-20-13-22(32(14-20)26(35)23(28)17-5-3-2-4-6-17)25(34)31-27-30-21(15-37-27)16-7-9-18(10-8-16)24(33)29-19-11-12-19/h2-10,15,19-20,22-23H,11-14,28H2,1H3,(H,29,33)(H,30,31,34)/t20?,22-,23+/m0/s1
• InChIKey: BTXUXXPZAWRCLZ-XGELLPRESA-N
• XLogP: 2.96
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-methoxypyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-methoxypyrrolidine-2-carboxamide (CID 87495420) is (2S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-methoxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-methoxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-methoxypyrrolidine-2-carboxamide is COC1C[C@@H](C(=O)Nc2nc(-c3ccc(C(=O)NC4CC4)cc3)cs2)N(C(=O)[C@H](N)c2ccccc2)C1.

What is the InChIKey of (2S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-methoxypyrrolidine-2-carboxamide?

The InChIKey is BTXUXXPZAWRCLZ-XGELLPRESA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-36-20-13-22(32(14-20)26(35)23(28)17-5-3-2-4-6-17)25(34)31-27-30-21(15-37-27)16-7-9-18(10-8-16)24(33)29-19-11-12-19/h2-10,15,19-20,22-23H,11-14,28H2,1H3,(H,29,33)(H,30,31,34)/t20?,22-,23+/m0/s1.

What are the key properties of (2S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-methoxypyrrolidine-2-carboxamide?

(2S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 87495420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).