(2S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

C35H44N6O7S — CID 15956714

IUPAC(2S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CC(=O)N(Cc2ccccn2)C1=O)S(=O)(=O)c1ccc(/C=N/O)cc1
InChIInChI=1S/C35H44N6O7S/c1-24(2)20-39(49(47,48)29-15-13-27(14-16-29)19-37-46)22-31(42)30(18-26-10-6-5-7-11-26)38-34(44)33(25(3)4)41-23-32(43)40(35(41)45)21-28-12-8-9-17-36-28/h5-17,19,24-25,30-31,33,42,46H,18,20-23H2,1-4H3,(H,38,44)/b37-19+/t30-,31+,33-/m0/s1
InChIKeyDCYHQIPSZLPJBF-TUOFOOBYSA-N
MW692.84 g/mol
LogP3.11
Rot. Bonds16

About (2S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

(2S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 15956714) has the molecular formula C35H44N6O7S and a molecular weight of 692.84 g/mol. Its IUPAC name is (2S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
PubChem CID15956714
Molecular FormulaC35H44N6O7S
Molecular Weight692.84 g/mol
Exact Mass692.30
IUPAC Name(2S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CC(=O)N(Cc2ccccn2)C1=O)S(=O)(=O)c1ccc(/C=N/O)cc1
InChIInChI=1S/C35H44N6O7S/c1-24(2)20-39(49(47,48)29-15-13-27(14-16-29)19-37-46)22-31(42)30(18-26-10-6-5-7-11-26)38-34(44)33(25(3)4)41-23-32(43)40(35(41)45)21-28-12-8-9-17-36-28/h5-17,19,24-25,30-31,33,42,46H,18,20-23H2,1-4H3,(H,38,44)/b37-19+/t30-,31+,33-/m0/s1
InChIKeyDCYHQIPSZLPJBF-TUOFOOBYSA-N
XLogP3.11
TPSA172.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.84
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (CID 15956714) is (2S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CC(=O)N(Cc2ccccn2)C1=O)S(=O)(=O)c1ccc(/C=N/O)cc1.
What is the InChIKey of (2S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?
The InChIKey is DCYHQIPSZLPJBF-TUOFOOBYSA-N. The full InChI is InChI=1S/C35H44N6O7S/c1-24(2)20-39(49(47,48)29-15-13-27(14-16-29)19-37-46)22-31(42)30(18-26-10-6-5-7-11-26)38-34(44)33(25(3)4)41-23-32(43)40(35(41)45)21-28-12-8-9-17-36-28/h5-17,19,24-25,30-31,33,42,46H,18,20-23H2,1-4H3,(H,38,44)/b37-19+/t30-,31+,33-/m0/s1.
What are the key properties of (2S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?
(2S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 692.84 g/mol, XLogP of 3.11, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 15956714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).