(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen

C33H37N3O7 — CID 160935409

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen
SMILESCC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)N1C(=O)N(Cc2ccccc2)[C@@](C)(c2ccccc2)C1=O.[H][H]
InChIInChI=1S/C33H35N3O7.H2/c1-21(2)16-26(30(39)34-25(18-29(37)38)23-14-15-27-28(17-23)43-20-42-27)36-31(40)33(3,24-12-8-5-9-13-24)35(32(36)41)19-22-10-6-4-7-11-22;/h4-15,17,21,25-26H,16,18-20H2,1-3H3,(H,34,39)(H,37,38);1H/t25-,26-,33-;/m0./s1
InChIKeySTUUCNBFJWAIMT-DOGXVFNWSA-N
MW587.67 g/mol
LogP5.09
Rot. Bonds11

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen (PubChem CID 160935409) has the molecular formula C33H37N3O7 and a molecular weight of 587.67 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen
PubChem CID160935409
Molecular FormulaC33H37N3O7
Molecular Weight587.67 g/mol
Exact Mass587.26
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen
SMILESCC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)N1C(=O)N(Cc2ccccc2)[C@@](C)(c2ccccc2)C1=O.[H][H]
InChIInChI=1S/C33H35N3O7.H2/c1-21(2)16-26(30(39)34-25(18-29(37)38)23-14-15-27-28(17-23)43-20-42-27)36-31(40)33(3,24-12-8-5-9-13-24)35(32(36)41)19-22-10-6-4-7-11-22;/h4-15,17,21,25-26H,16,18-20H2,1-3H3,(H,34,39)(H,37,38);1H/t25-,26-,33-;/m0./s1
InChIKeySTUUCNBFJWAIMT-DOGXVFNWSA-N
XLogP5.09
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen with MolForge

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Related Compounds

(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoate
CID 131723411
(2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid
CID 69083920
(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid
CID 69040032
(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid
CID 69088684
(3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid
CID 135550511
3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid
CID 11995508
(3S)-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanoyl]amino]-3-phenylpropanoic acid
CID 15895588
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzyl-2-oxo-1-pyridinyl)hexanamide
CID 91093414
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid
CID 57216657
(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid
CID 57057193
3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid
CID 163538238
4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 20714315

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen (CID 160935409) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen is CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)N1C(=O)N(Cc2ccccc2)[C@@](C)(c2ccccc2)C1=O.[H][H].
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen?
The InChIKey is STUUCNBFJWAIMT-DOGXVFNWSA-N. The full InChI is InChI=1S/C33H35N3O7.H2/c1-21(2)16-26(30(39)34-25(18-29(37)38)23-14-15-27-28(17-23)43-20-42-27)36-31(40)33(3,24-12-8-5-9-13-24)35(32(36)41)19-22-10-6-4-7-11-22;/h4-15,17,21,25-26H,16,18-20H2,1-3H3,(H,34,39)(H,37,38);1H/t25-,26-,33-;/m0./s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen?
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen has a molecular weight of 587.67 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen is sourced from PubChem (CID 160935409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).