(2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide

C34H46N6O6S2 — CID 90721696

About (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide

(2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide (PubChem CID 90721696) has the molecular formula C34H46N6O6S2 and a molecular weight of 698.91 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
• PubChem CID: 90721696
• Molecular Formula: C34H46N6O6S2
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.29
• IUPAC Name: (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
• SMILES: Cc1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC2CCC2)S(=O)(=O)c2ccc(CN=O)cc2)C(C)C)cs1
• InChI: InChI=1S/C34H46N6O6S2/c1-23(2)32(38-34(43)39(4)20-28-22-47-24(3)36-28)33(42)37-30(17-25-9-6-5-7-10-25)31(41)21-40(19-27-11-8-12-27)48(45,46)29-15-13-26(14-16-29)18-35-44/h5-7,9-10,13-16,22-23,27,30-32,41H,8,11-12,17-21H2,1-4H3,(H,37,42)(H,38,43)/t30-,31+,32-/m0/s1
• InChIKey: XLMRAGAUABPSCA-QAXCHELISA-N
• XLogP: 4.46
• TPSA: 161.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide (CID 90721696) is (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide.

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

The canonical SMILES for (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide is Cc1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC2CCC2)S(=O)(=O)c2ccc(CN=O)cc2)C(C)C)cs1.

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

The InChIKey is XLMRAGAUABPSCA-QAXCHELISA-N. The full InChI is InChI=1S/C34H46N6O6S2/c1-23(2)32(38-34(43)39(4)20-28-22-47-24(3)36-28)33(42)37-30(17-25-9-6-5-7-10-25)31(41)21-40(19-27-11-8-12-27)48(45,46)29-15-13-26(14-16-29)18-35-44/h5-7,9-10,13-16,22-23,27,30-32,41H,8,11-12,17-21H2,1-4H3,(H,37,42)(H,38,43)/t30-,31+,32-/m0/s1.

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

(2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide has a molecular weight of 698.91 g/mol, XLogP of 4.46, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide is sourced from PubChem (CID 90721696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).