(2S)-3-[4-[4-(4-acetamidobutyl)-2,5-dioxoimidazolidin-1-yl]phenyl]-2-[[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C29H33Cl2N5O8S — CID 68816464

IUPAC(2S)-3-[4-[4-(4-acetamidobutyl)-2,5-dioxoimidazolidin-1-yl]phenyl]-2-[[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(=O)NCCCCC1NC(=O)N(c2ccc(C[C@H](NC(=O)[C@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)C1=O
InChIInChI=1S/C29H33Cl2N5O8S/c1-17(37)32-11-3-2-5-23-27(39)36(29(42)34-23)21-9-7-18(8-10-21)13-24(28(40)41)33-26(38)25-6-4-12-35(25)45(43,44)22-15-19(30)14-20(31)16-22/h7-10,14-16,23-25H,2-6,11-13H2,1H3,(H,32,37)(H,33,38)(H,34,42)(H,40,41)/t23?,24-,25+/m0/s1
InChIKeyWEBPKVFRQPCOHP-NCPLZGKYSA-N
MW682.58 g/mol
LogP2.69
Rot. Bonds13

About (2S)-3-[4-[4-(4-acetamidobutyl)-2,5-dioxoimidazolidin-1-yl]phenyl]-2-[[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-[4-[4-(4-acetamidobutyl)-2,5-dioxoimidazolidin-1-yl]phenyl]-2-[[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 68816464) has the molecular formula C29H33Cl2N5O8S and a molecular weight of 682.58 g/mol. Its IUPAC name is (2S)-3-[4-[4-(4-acetamidobutyl)-2,5-dioxoimidazolidin-1-yl]phenyl]-2-[[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-(4-acetamidobutyl)-2,5-dioxoimidazolidin-1-yl]phenyl]-2-[[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID68816464
Molecular FormulaC29H33Cl2N5O8S
Molecular Weight682.58 g/mol
Exact Mass681.14
IUPAC Name(2S)-3-[4-[4-(4-acetamidobutyl)-2,5-dioxoimidazolidin-1-yl]phenyl]-2-[[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(=O)NCCCCC1NC(=O)N(c2ccc(C[C@H](NC(=O)[C@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)C1=O
InChIInChI=1S/C29H33Cl2N5O8S/c1-17(37)32-11-3-2-5-23-27(39)36(29(42)34-23)21-9-7-18(8-10-21)13-24(28(40)41)33-26(38)25-6-4-12-35(25)45(43,44)22-15-19(30)14-20(31)16-22/h7-10,14-16,23-25H,2-6,11-13H2,1H3,(H,32,37)(H,33,38)(H,34,42)(H,40,41)/t23?,24-,25+/m0/s1
InChIKeyWEBPKVFRQPCOHP-NCPLZGKYSA-N
XLogP2.69
TPSA182.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.58
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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(2S)-2-[[(2S,3aS,7aS)-1-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-(4-acetamidobutyl)-2,5-dioxoimidazolidin-1-yl]phenyl]-2-[[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[4-(4-acetamidobutyl)-2,5-dioxoimidazolidin-1-yl]phenyl]-2-[[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 68816464) is (2S)-3-[4-[4-(4-acetamidobutyl)-2,5-dioxoimidazolidin-1-yl]phenyl]-2-[[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-(4-acetamidobutyl)-2,5-dioxoimidazolidin-1-yl]phenyl]-2-[[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[4-(4-acetamidobutyl)-2,5-dioxoimidazolidin-1-yl]phenyl]-2-[[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is CC(=O)NCCCCC1NC(=O)N(c2ccc(C[C@H](NC(=O)[C@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)C1=O.
What is the InChIKey of (2S)-3-[4-[4-(4-acetamidobutyl)-2,5-dioxoimidazolidin-1-yl]phenyl]-2-[[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is WEBPKVFRQPCOHP-NCPLZGKYSA-N. The full InChI is InChI=1S/C29H33Cl2N5O8S/c1-17(37)32-11-3-2-5-23-27(39)36(29(42)34-23)21-9-7-18(8-10-21)13-24(28(40)41)33-26(38)25-6-4-12-35(25)45(43,44)22-15-19(30)14-20(31)16-22/h7-10,14-16,23-25H,2-6,11-13H2,1H3,(H,32,37)(H,33,38)(H,34,42)(H,40,41)/t23?,24-,25+/m0/s1.
What are the key properties of (2S)-3-[4-[4-(4-acetamidobutyl)-2,5-dioxoimidazolidin-1-yl]phenyl]-2-[[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-[4-[4-(4-acetamidobutyl)-2,5-dioxoimidazolidin-1-yl]phenyl]-2-[[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 682.58 g/mol, XLogP of 2.69, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-(4-acetamidobutyl)-2,5-dioxoimidazolidin-1-yl]phenyl]-2-[[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68816464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).