(4R)-1-[(2S)-2-[4-[3-[(2S)-2,5-diamino-5-oxopentoxy]-2,5-difluorophenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C38H50F2N6O6S — CID 175845287

About (4R)-1-[(2S)-2-[4-[3-[(2S)-2,5-diamino-5-oxopentoxy]-2,5-difluorophenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(4R)-1-[(2S)-2-[4-[3-[(2S)-2,5-diamino-5-oxopentoxy]-2,5-difluorophenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 175845287) has the molecular formula C38H50F2N6O6S and a molecular weight of 756.92 g/mol. Its IUPAC name is (4R)-1-[(2S)-2-[4-[3-[(2S)-2,5-diamino-5-oxopentoxy]-2,5-difluorophenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[(2S)-2-[4-[3-[(2S)-2,5-diamino-5-oxopentoxy]-2,5-difluorophenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 175845287
• Molecular Formula: C38H50F2N6O6S
• Molecular Weight: 756.92 g/mol
• Exact Mass: 756.35
• IUPAC Name: (4R)-1-[(2S)-2-[4-[3-[(2S)-2,5-diamino-5-oxopentoxy]-2,5-difluorophenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCc2cc(F)cc(OC[C@@H](N)CCC(N)=O)c2F)C(C)(C)C)cc1
• InChI: InChI=1S/C38H50F2N6O6S/c1-21(23-9-11-24(12-10-23)34-22(2)43-20-53-34)44-36(50)29-17-28(47)18-46(29)37(51)35(38(3,4)5)45-32(49)8-6-7-25-15-26(39)16-30(33(25)40)52-19-27(41)13-14-31(42)48/h9-12,15-16,20-21,27-29,35,47H,6-8,13-14,17-19,41H2,1-5H3,(H2,42,48)(H,44,50)(H,45,49)/t21-,27-,28+,29?,35+/m0/s1
• InChIKey: YLPLMCVCONLACZ-NCTAVHROSA-N
• XLogP: 4.06
• TPSA: 189.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.92
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S)-2-[4-[3-[(2S)-2,5-diamino-5-oxopentoxy]-2,5-difluorophenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-1-[(2S)-2-[4-[3-[(2S)-2,5-diamino-5-oxopentoxy]-2,5-difluorophenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 175845287) is (4R)-1-[(2S)-2-[4-[3-[(2S)-2,5-diamino-5-oxopentoxy]-2,5-difluorophenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-1-[(2S)-2-[4-[3-[(2S)-2,5-diamino-5-oxopentoxy]-2,5-difluorophenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-1-[(2S)-2-[4-[3-[(2S)-2,5-diamino-5-oxopentoxy]-2,5-difluorophenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCc2cc(F)cc(OC[C@@H](N)CCC(N)=O)c2F)C(C)(C)C)cc1.

What is the InChIKey of (4R)-1-[(2S)-2-[4-[3-[(2S)-2,5-diamino-5-oxopentoxy]-2,5-difluorophenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is YLPLMCVCONLACZ-NCTAVHROSA-N. The full InChI is InChI=1S/C38H50F2N6O6S/c1-21(23-9-11-24(12-10-23)34-22(2)43-20-53-34)44-36(50)29-17-28(47)18-46(29)37(51)35(38(3,4)5)45-32(49)8-6-7-25-15-26(39)16-30(33(25)40)52-19-27(41)13-14-31(42)48/h9-12,15-16,20-21,27-29,35,47H,6-8,13-14,17-19,41H2,1-5H3,(H2,42,48)(H,44,50)(H,45,49)/t21-,27-,28+,29?,35+/m0/s1.

What are the key properties of (4R)-1-[(2S)-2-[4-[3-[(2S)-2,5-diamino-5-oxopentoxy]-2,5-difluorophenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(4R)-1-[(2S)-2-[4-[3-[(2S)-2,5-diamino-5-oxopentoxy]-2,5-difluorophenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 756.92 g/mol, XLogP of 4.06, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[(2S)-2-[4-[3-[(2S)-2,5-diamino-5-oxopentoxy]-2,5-difluorophenyl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175845287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).