(2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide

About (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide

(2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide (PubChem CID 173028562) has the molecular formula C36H48N6O6S and a molecular weight of 692.88 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide.

Molecular Properties

Compound Name	(2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide
PubChem CID	173028562
Molecular Formula	C36H48N6O6S
Molecular Weight	692.88 g/mol
Exact Mass	692.34
IUPAC Name	(2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide
SMILES	CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(C=NO)cc1)N1CCN(Cc2cccnc2)C1=O
InChI	InChI=1S/C36H48N6O6S/c1-5-27(4)34(42-19-18-40(36(42)45)24-30-12-9-17-37-21-30)35(44)39-32(20-28-10-7-6-8-11-28)33(43)25-41(23-26(2)3)49(47,48)31-15-13-29(14-16-31)22-38-46/h6-17,21-22,26-27,32-34,43,46H,5,18-20,23-25H2,1-4H3,(H,39,44)/t27-,32-,33-,34-/m0/s1
InChIKey	SXWVZIVYCDEXBV-KIHNNLCDSA-N
XLogP	3.98
TPSA	155.74 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	17
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.88
LogP ≤ 5	3.98
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide?

The IUPAC name of (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide (CID 173028562) is (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide?

The canonical SMILES for (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(C=NO)cc1)N1CCN(Cc2cccnc2)C1=O.

What is the InChIKey of (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide?

The InChIKey is SXWVZIVYCDEXBV-KIHNNLCDSA-N. The full InChI is InChI=1S/C36H48N6O6S/c1-5-27(4)34(42-19-18-40(36(42)45)24-30-12-9-17-37-21-30)35(44)39-32(20-28-10-7-6-8-11-28)33(43)25-41(23-26(2)3)49(47,48)31-15-13-29(14-16-31)22-38-46/h6-17,21-22,26-27,32-34,43,46H,5,18-20,23-25H2,1-4H3,(H,39,44)/t27-,32-,33-,34-/m0/s1.

What are the key properties of (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide?

(2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide has a molecular weight of 692.88 g/mol, XLogP of 3.98, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide is sourced from PubChem (CID 173028562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).