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

C28H27ClIN3O6 — CID 140518998

IUPACN-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
SMILESCC(c1ccccc1)C(C(=O)Nc1ccc(I)cc1Cl)N1C(=O)N[C@H](c2ccc(OC[C@H](O)CO)cc2)C1=O
InChIInChI=1S/C28H27ClIN3O6/c1-16(17-5-3-2-4-6-17)25(26(36)31-23-12-9-19(30)13-22(23)29)33-27(37)24(32-28(33)38)18-7-10-21(11-8-18)39-15-20(35)14-34/h2-13,16,20,24-25,34-35H,14-15H2,1H3,(H,31,36)(H,32,38)/t16?,20-,24-,25?/m1/s1
InChIKeySGAIJDBQTMVYTQ-MMZCEQHESA-N
MW663.90 g/mol
LogP4.08
Rot. Bonds10

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

N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide (PubChem CID 140518998) has the molecular formula C28H27ClIN3O6 and a molecular weight of 663.90 g/mol. Its IUPAC name is N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide.

Molecular Properties

Compound NameN-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
PubChem CID140518998
Molecular FormulaC28H27ClIN3O6
Molecular Weight663.90 g/mol
Exact Mass663.06
IUPAC NameN-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
SMILESCC(c1ccccc1)C(C(=O)Nc1ccc(I)cc1Cl)N1C(=O)N[C@H](c2ccc(OC[C@H](O)CO)cc2)C1=O
InChIInChI=1S/C28H27ClIN3O6/c1-16(17-5-3-2-4-6-17)25(26(36)31-23-12-9-19(30)13-22(23)29)33-27(37)24(32-28(33)38)18-7-10-21(11-8-18)39-15-20(35)14-34/h2-13,16,20,24-25,34-35H,14-15H2,1H3,(H,31,36)(H,32,38)/t16?,20-,24-,25?/m1/s1
InChIKeySGAIJDBQTMVYTQ-MMZCEQHESA-N
XLogP4.08
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.90
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
The IUPAC name of N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide (CID 140518998) is N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide.
What is the SMILES notation for N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
The canonical SMILES for N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide is CC(c1ccccc1)C(C(=O)Nc1ccc(I)cc1Cl)N1C(=O)N[C@H](c2ccc(OC[C@H](O)CO)cc2)C1=O.
What is the InChIKey of N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
The InChIKey is SGAIJDBQTMVYTQ-MMZCEQHESA-N. The full InChI is InChI=1S/C28H27ClIN3O6/c1-16(17-5-3-2-4-6-17)25(26(36)31-23-12-9-19(30)13-22(23)29)33-27(37)24(32-28(33)38)18-7-10-21(11-8-18)39-15-20(35)14-34/h2-13,16,20,24-25,34-35H,14-15H2,1H3,(H,31,36)(H,32,38)/t16?,20-,24-,25?/m1/s1.
What are the key properties of N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide has a molecular weight of 663.90 g/mol, XLogP of 4.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide is sourced from PubChem (CID 140518998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).