(2S,3S)-N-[(2S)-4-[cyclobutylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanamide

C37H52N6O5S2 — CID 173101177

About (2S,3S)-N-[(2S)-4-[cyclobutylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanamide

(2S,3S)-N-[(2S)-4-[cyclobutylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanamide (PubChem CID 173101177) has the molecular formula C37H52N6O5S2 and a molecular weight of 724.99 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-4-[cyclobutylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S)-4-[cyclobutylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanamide
• PubChem CID: 173101177
• Molecular Formula: C37H52N6O5S2
• Molecular Weight: 724.99 g/mol
• Exact Mass: 724.34
• IUPAC Name: (2S,3S)-N-[(2S)-4-[cyclobutylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CCN(CC1CCC1)S(=O)(=O)c1ccc(C=NO)cc1)Cc1ccccc1
• InChI: InChI=1S/C37H52N6O5S2/c1-6-27(4)34(41-37(45)42(5)24-32-25-49-36(40-32)26(2)3)35(44)39-31(21-28-11-8-7-9-12-28)19-20-43(23-30-13-10-14-30)50(47,48)33-17-15-29(16-18-33)22-38-46/h7-9,11-12,15-18,22,25-27,30-31,34,46H,6,10,13-14,19-21,23-24H2,1-5H3,(H,39,44)(H,41,45)/t27-,31+,34-/m0/s1
• InChIKey: QQHDLQIGFWIJEY-YUMFVZIFSA-N
• XLogP: 6.24
• TPSA: 144.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.99
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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,3S)-N-[(2S)-4-[cyclobutylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanamide?

The IUPAC name of (2S,3S)-N-[(2S)-4-[cyclobutylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanamide (CID 173101177) is (2S,3S)-N-[(2S)-4-[cyclobutylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanamide.

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

The canonical SMILES for (2S,3S)-N-[(2S)-4-[cyclobutylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanamide is CC[C@H](C)[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CCN(CC1CCC1)S(=O)(=O)c1ccc(C=NO)cc1)Cc1ccccc1.

What is the InChIKey of (2S,3S)-N-[(2S)-4-[cyclobutylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanamide?

The InChIKey is QQHDLQIGFWIJEY-YUMFVZIFSA-N. The full InChI is InChI=1S/C37H52N6O5S2/c1-6-27(4)34(41-37(45)42(5)24-32-25-49-36(40-32)26(2)3)35(44)39-31(21-28-11-8-7-9-12-28)19-20-43(23-30-13-10-14-30)50(47,48)33-17-15-29(16-18-33)22-38-46/h7-9,11-12,15-18,22,25-27,30-31,34,46H,6,10,13-14,19-21,23-24H2,1-5H3,(H,39,44)(H,41,45)/t27-,31+,34-/m0/s1.

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

(2S,3S)-N-[(2S)-4-[cyclobutylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanamide has a molecular weight of 724.99 g/mol, XLogP of 6.24, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S)-4-[cyclobutylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanamide is sourced from PubChem (CID 173101177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).