(2S,3S)-2-[[[2-[(1S)-1-aminoethyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide

C37H53N7O6S2 — CID 90819181

About (2S,3S)-2-[[[2-[(1S)-1-aminoethyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide

(2S,3S)-2-[[[2-[(1S)-1-aminoethyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide (PubChem CID 90819181) has the molecular formula C37H53N7O6S2 and a molecular weight of 756.01 g/mol. Its IUPAC name is (2S,3S)-2-[[[2-[(1S)-1-aminoethyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[[2-[(1S)-1-aminoethyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide
• PubChem CID: 90819181
• Molecular Formula: C37H53N7O6S2
• Molecular Weight: 756.01 g/mol
• Exact Mass: 755.35
• IUPAC Name: (2S,3S)-2-[[[2-[(1S)-1-aminoethyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)N(C)Cc1csc([C@H](C)N)n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(CN=O)cc1
• InChI: InChI=1S/C37H53N7O6S2/c1-5-25(2)34(42-37(47)43(4)22-30-24-51-36(40-30)26(3)38)35(46)41-32(19-27-11-7-6-8-12-27)33(45)23-44(21-29-13-9-10-14-29)52(49,50)31-17-15-28(16-18-31)20-39-48/h6-8,11-12,15-18,24-26,29,32-34,45H,5,9-10,13-14,19-23,38H2,1-4H3,(H,41,46)(H,42,47)/t25-,26-,32-,33+,34-/m0/s1
• InChIKey: CIEKFJDZTLDYLK-ZXPXEFADSA-N
• XLogP: 4.95
• TPSA: 187.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.01
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[[2-[(1S)-1-aminoethyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[[[2-[(1S)-1-aminoethyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide (CID 90819181) is (2S,3S)-2-[[[2-[(1S)-1-aminoethyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-[[[2-[(1S)-1-aminoethyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-[[[2-[(1S)-1-aminoethyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)N(C)Cc1csc([C@H](C)N)n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(CN=O)cc1.

What is the InChIKey of (2S,3S)-2-[[[2-[(1S)-1-aminoethyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide?

The InChIKey is CIEKFJDZTLDYLK-ZXPXEFADSA-N. The full InChI is InChI=1S/C37H53N7O6S2/c1-5-25(2)34(42-37(47)43(4)22-30-24-51-36(40-30)26(3)38)35(46)41-32(19-27-11-7-6-8-12-27)33(45)23-44(21-29-13-9-10-14-29)52(49,50)31-17-15-28(16-18-31)20-39-48/h6-8,11-12,15-18,24-26,29,32-34,45H,5,9-10,13-14,19-23,38H2,1-4H3,(H,41,46)(H,42,47)/t25-,26-,32-,33+,34-/m0/s1.

What are the key properties of (2S,3S)-2-[[[2-[(1S)-1-aminoethyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide?

(2S,3S)-2-[[[2-[(1S)-1-aminoethyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide has a molecular weight of 756.01 g/mol, XLogP of 4.95, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[[2-[(1S)-1-aminoethyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 90819181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).