(3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid

C43H51N5O8 — CID 163821536

IUPAC(3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid
SMILESCOC1=CC(C)C([C@H](CC(=O)O)NC(=O)C(CC(C)C)N2C(=O)N(Cc3ccc(NC(=O)Nc4ccccc4C)cc3)C(C)(c3ccccc3)C2=O)C(OC)=C1
InChIInChI=1S/C43H51N5O8/c1-26(2)21-35(39(51)45-34(24-37(49)50)38-28(4)22-32(55-6)23-36(38)56-7)48-40(52)43(5,30-14-9-8-10-15-30)47(42(48)54)25-29-17-19-31(20-18-29)44-41(53)46-33-16-12-11-13-27(33)3/h8-20,22-23,26,28,34-35,38H,21,24-25H2,1-7H3,(H,45,51)(H,49,50)(H2,44,46,53)/t28?,34-,35?,38?,43?/m0/s1
InChIKeyNVWAAHGYUPLQCK-LBCSYZHPSA-N
MW765.91 g/mol
LogP7.02
Rot. Bonds15

About (3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid

(3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid (PubChem CID 163821536) has the molecular formula C43H51N5O8 and a molecular weight of 765.91 g/mol. Its IUPAC name is (3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid
PubChem CID163821536
Molecular FormulaC43H51N5O8
Molecular Weight765.91 g/mol
Exact Mass765.37
IUPAC Name(3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid
SMILESCOC1=CC(C)C([C@H](CC(=O)O)NC(=O)C(CC(C)C)N2C(=O)N(Cc3ccc(NC(=O)Nc4ccccc4C)cc3)C(C)(c3ccccc3)C2=O)C(OC)=C1
InChIInChI=1S/C43H51N5O8/c1-26(2)21-35(39(51)45-34(24-37(49)50)38-28(4)22-32(55-6)23-36(38)56-7)48-40(52)43(5,30-14-9-8-10-15-30)47(42(48)54)25-29-17-19-31(20-18-29)44-41(53)46-33-16-12-11-13-27(33)3/h8-20,22-23,26,28,34-35,38H,21,24-25H2,1-7H3,(H,45,51)(H,49,50)(H2,44,46,53)/t28?,34-,35?,38?,43?/m0/s1
InChIKeyNVWAAHGYUPLQCK-LBCSYZHPSA-N
XLogP7.02
TPSA166.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.91
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid
CID 91098750
5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid
CID 91366678
(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
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
(3R)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid
CID 59060214
(2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide
CID 54174137
ethyl (3S)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 91066696
(2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid
CID 69083920
(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-N-[(2R)-4-hydroxybutan-2-yl]propanamide
CID 59977125
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
(2S)-N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide
CID 90876673
N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide
CID 22459234

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid (CID 163821536) is (3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid is COC1=CC(C)C([C@H](CC(=O)O)NC(=O)C(CC(C)C)N2C(=O)N(Cc3ccc(NC(=O)Nc4ccccc4C)cc3)C(C)(c3ccccc3)C2=O)C(OC)=C1.
What is the InChIKey of (3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid?
The InChIKey is NVWAAHGYUPLQCK-LBCSYZHPSA-N. The full InChI is InChI=1S/C43H51N5O8/c1-26(2)21-35(39(51)45-34(24-37(49)50)38-28(4)22-32(55-6)23-36(38)56-7)48-40(52)43(5,30-14-9-8-10-15-30)47(42(48)54)25-29-17-19-31(20-18-29)44-41(53)46-33-16-12-11-13-27(33)3/h8-20,22-23,26,28,34-35,38H,21,24-25H2,1-7H3,(H,45,51)(H,49,50)(H2,44,46,53)/t28?,34-,35?,38?,43?/m0/s1.
What are the key properties of (3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid?
(3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid has a molecular weight of 765.91 g/mol, XLogP of 7.02, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 163821536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).