(2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanamide

C35H48N6O7S2 — CID 87193976

About (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanamide

(2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanamide (PubChem CID 87193976) has the molecular formula C35H48N6O7S2 and a molecular weight of 728.94 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanamide
• PubChem CID: 87193976
• Molecular Formula: C35H48N6O7S2
• Molecular Weight: 728.94 g/mol
• Exact Mass: 728.30
• IUPAC Name: (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanamide
• SMILES: COCc1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC2CCC2)S(=O)(=O)c2ccc(/C=N/O)cc2)C(C)C)cs1
• InChI: InChI=1S/C35H48N6O7S2/c1-24(2)33(39-35(44)40(3)20-28-23-49-32(37-28)22-48-4)34(43)38-30(17-25-9-6-5-7-10-25)31(42)21-41(19-27-11-8-12-27)50(46,47)29-15-13-26(14-16-29)18-36-45/h5-7,9-10,13-16,18,23-24,27,30-31,33,42,45H,8,11-12,17,19-22H2,1-4H3,(H,38,43)(H,39,44)/b36-18+/t30-,31+,33-/m0/s1
• InChIKey: RAVVYVPSJQJVJT-ATNNFEDKSA-N
• XLogP: 3.84
• TPSA: 173.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.94
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanamide (CID 87193976) is (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanamide is COCc1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC2CCC2)S(=O)(=O)c2ccc(/C=N/O)cc2)C(C)C)cs1.

What is the InChIKey of (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanamide?

The InChIKey is RAVVYVPSJQJVJT-ATNNFEDKSA-N. The full InChI is InChI=1S/C35H48N6O7S2/c1-24(2)33(39-35(44)40(3)20-28-23-49-32(37-28)22-48-4)34(43)38-30(17-25-9-6-5-7-10-25)31(42)21-41(19-27-11-8-12-27)50(46,47)29-15-13-26(14-16-29)18-36-45/h5-7,9-10,13-16,18,23-24,27,30-31,33,42,45H,8,11-12,17,19-22H2,1-4H3,(H,38,43)(H,39,44)/b36-18+/t30-,31+,33-/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanamide?

(2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanamide has a molecular weight of 728.94 g/mol, XLogP of 3.84, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 87193976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).