(3S)-N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide

C28H27ClIN3O5 — CID 71080722

IUPAC(3S)-N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
SMILESC[C@@H](O)COc1ccc([C@H]2NC(=O)N(C(C(=O)Nc3ccc(I)cc3Cl)[C@@H](C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C28H27ClIN3O5/c1-16(34)15-38-21-11-8-19(9-12-21)24-27(36)33(28(37)32-24)25(17(2)18-6-4-3-5-7-18)26(35)31-23-13-10-20(30)14-22(23)29/h3-14,16-17,24-25,34H,15H2,1-2H3,(H,31,35)(H,32,37)/t16-,17+,24-,25?/m1/s1
InChIKeyVEKYOZOAASTNFO-DWTJPSLXSA-N
MW647.90 g/mol
LogP5.11
Rot. Bonds9

About (3S)-N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide

(3S)-N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide (PubChem CID 71080722) has the molecular formula C28H27ClIN3O5 and a molecular weight of 647.90 g/mol. Its IUPAC name is (3S)-N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
PubChem CID71080722
Molecular FormulaC28H27ClIN3O5
Molecular Weight647.90 g/mol
Exact Mass647.07
IUPAC Name(3S)-N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
SMILESC[C@@H](O)COc1ccc([C@H]2NC(=O)N(C(C(=O)Nc3ccc(I)cc3Cl)[C@@H](C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C28H27ClIN3O5/c1-16(34)15-38-21-11-8-19(9-12-21)24-27(36)33(28(37)32-24)25(17(2)18-6-4-3-5-7-18)26(35)31-23-13-10-20(30)14-22(23)29/h3-14,16-17,24-25,34H,15H2,1-2H3,(H,31,35)(H,32,37)/t16-,17+,24-,25?/m1/s1
InChIKeyVEKYOZOAASTNFO-DWTJPSLXSA-N
XLogP5.11
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.90
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide (CID 71080722) is (3S)-N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide is C[C@@H](O)COc1ccc([C@H]2NC(=O)N(C(C(=O)Nc3ccc(I)cc3Cl)[C@@H](C)c3ccccc3)C2=O)cc1.
What is the InChIKey of (3S)-N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
The InChIKey is VEKYOZOAASTNFO-DWTJPSLXSA-N. The full InChI is InChI=1S/C28H27ClIN3O5/c1-16(34)15-38-21-11-8-19(9-12-21)24-27(36)33(28(37)32-24)25(17(2)18-6-4-3-5-7-18)26(35)31-23-13-10-20(30)14-22(23)29/h3-14,16-17,24-25,34H,15H2,1-2H3,(H,31,35)(H,32,37)/t16-,17+,24-,25?/m1/s1.
What are the key properties of (3S)-N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
(3S)-N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide has a molecular weight of 647.90 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide is sourced from PubChem (CID 71080722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).