3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid

C33H38N4O7 — CID 22316509

IUPAC3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CNC(=O)C(CC(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3)CC(C)C)cc1
InChIInChI=1S/C33H38N4O7/c1-20(2)14-24(16-30(38)36-27(17-31(39)40)23-10-13-28-29(15-23)44-19-43-28)32(41)34-18-22-8-11-25(12-9-22)35-33(42)37-26-7-5-4-6-21(26)3/h4-13,15,20,24,27H,14,16-19H2,1-3H3,(H,34,41)(H,36,38)(H,39,40)(H2,35,37,42)
InChIKeyZZTSHQUAVYVLOI-UHFFFAOYSA-N
MW602.69 g/mol
LogP5.37
Rot. Bonds13

About 3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid

3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid (PubChem CID 22316509) has the molecular formula C33H38N4O7 and a molecular weight of 602.69 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid
PubChem CID22316509
Molecular FormulaC33H38N4O7
Molecular Weight602.69 g/mol
Exact Mass602.27
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CNC(=O)C(CC(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3)CC(C)C)cc1
InChIInChI=1S/C33H38N4O7/c1-20(2)14-24(16-30(38)36-27(17-31(39)40)23-10-13-28-29(15-23)44-19-43-28)32(41)34-18-22-8-11-25(12-9-22)35-33(42)37-26-7-5-4-6-21(26)3/h4-13,15,20,24,27H,14,16-19H2,1-3H3,(H,34,41)(H,36,38)(H,39,40)(H2,35,37,42)
InChIKeyZZTSHQUAVYVLOI-UHFFFAOYSA-N
XLogP5.37
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 55.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid
CID 22316520
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]propanoic acid
CID 68526424
3-(1,3-benzodioxol-5-yl)-3-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-yloxyphenoxy]acetyl]amino]pentanoyl]amino]propanoic acid
CID 22946931
(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 54561249
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70099930
4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid
CID 10165378
(3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid
CID 58599270
3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 18404605
3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid
CID 22316527
3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 58599274
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 18404502

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid (CID 22316509) is 3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C(CC(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3)CC(C)C)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid?
The InChIKey is ZZTSHQUAVYVLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O7/c1-20(2)14-24(16-30(38)36-27(17-31(39)40)23-10-13-28-29(15-23)44-19-43-28)32(41)34-18-22-8-11-25(12-9-22)35-33(42)37-26-7-5-4-6-21(26)3/h4-13,15,20,24,27H,14,16-19H2,1-3H3,(H,34,41)(H,36,38)(H,39,40)(H2,35,37,42).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid has a molecular weight of 602.69 g/mol, XLogP of 5.37, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 22316509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).