N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C35H41N5O3S — CID 25254349

About N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 25254349) has the molecular formula C35H41N5O3S and a molecular weight of 611.81 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 25254349
• Molecular Formula: C35H41N5O3S
• Molecular Weight: 611.81 g/mol
• Exact Mass: 611.29
• IUPAC Name: N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: Cc1csc([C@H]2CCCN2C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(N(C)C)c3)c2)n1
• InChI: InChI=1S/C35H41N5O3S/c1-24-23-44-34(37-24)31-16-9-17-40(31)35(43)28-14-8-13-27(20-28)33(42)38-30(19-25-10-5-4-6-11-25)32(41)22-36-21-26-12-7-15-29(18-26)39(2)3/h4-8,10-15,18,20,23,30-32,36,41H,9,16-17,19,21-22H2,1-3H3,(H,38,42)/t30-,31+,32+/m0/s1
• InChIKey: HCYCKHJFAKTRMX-DCMFLLSESA-N
• XLogP: 4.99
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.81
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 25254349) is N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1csc([C@H]2CCCN2C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(N(C)C)c3)c2)n1.

What is the InChIKey of N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is HCYCKHJFAKTRMX-DCMFLLSESA-N. The full InChI is InChI=1S/C35H41N5O3S/c1-24-23-44-34(37-24)31-16-9-17-40(31)35(43)28-14-8-13-27(20-28)33(42)38-30(19-25-10-5-4-6-11-25)32(41)22-36-21-26-12-7-15-29(18-26)39(2)3/h4-8,10-15,18,20,23,30-32,36,41H,9,16-17,19,21-22H2,1-3H3,(H,38,42)/t30-,31+,32+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 611.81 g/mol, XLogP of 4.99, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 25254349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).