(2S,3S)-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide

C40H57N7O6S2 — CID 173028910

About (2S,3S)-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide

(2S,3S)-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide (PubChem CID 173028910) has the molecular formula C40H57N7O6S2 and a molecular weight of 796.07 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide
• PubChem CID: 173028910
• Molecular Formula: C40H57N7O6S2
• Molecular Weight: 796.07 g/mol
• Exact Mass: 795.38
• IUPAC Name: (2S,3S)-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(C=NO)cc1)N1CCN(Cc2csc(CNC(C)C)n2)C1=O
• InChI: InChI=1S/C40H57N7O6S2/c1-5-29(4)38(47-20-19-45(40(47)50)25-33-27-54-37(43-33)23-41-28(2)3)39(49)44-35(21-30-11-7-6-8-12-30)36(48)26-46(24-32-13-9-10-14-32)55(52,53)34-17-15-31(16-18-34)22-42-51/h6-8,11-12,15-18,22,27-29,32,35-36,38,41,48,51H,5,9-10,13-14,19-21,23-26H2,1-4H3,(H,44,49)/t29-,35-,36-,38-/m0/s1
• InChIKey: ANERZBIOMPMNSO-GACRSJHJSA-N
• XLogP: 5.07
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.07
LogP ≤ 5	5.07
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,3S)-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide?

The IUPAC name of (2S,3S)-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide (CID 173028910) is (2S,3S)-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide?

The canonical SMILES for (2S,3S)-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(C=NO)cc1)N1CCN(Cc2csc(CNC(C)C)n2)C1=O.

What is the InChIKey of (2S,3S)-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide?

The InChIKey is ANERZBIOMPMNSO-GACRSJHJSA-N. The full InChI is InChI=1S/C40H57N7O6S2/c1-5-29(4)38(47-20-19-45(40(47)50)25-33-27-54-37(43-33)23-41-28(2)3)39(49)44-35(21-30-11-7-6-8-12-30)36(48)26-46(24-32-13-9-10-14-32)55(52,53)34-17-15-31(16-18-34)22-42-51/h6-8,11-12,15-18,22,27-29,32,35-36,38,41,48,51H,5,9-10,13-14,19-21,23-26H2,1-4H3,(H,44,49)/t29-,35-,36-,38-/m0/s1.

What are the key properties of (2S,3S)-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide?

(2S,3S)-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide has a molecular weight of 796.07 g/mol, XLogP of 5.07, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]imidazolidin-1-yl]pentanamide is sourced from PubChem (CID 173028910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).