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

C35H42N4O9 — CID 22946931

IUPAC3-(1,3-benzodioxol-5-yl)-3-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-yloxyphenoxy]acetyl]amino]pentanoyl]amino]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(OCC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OC(C)C
InChIInChI=1S/C35H42N4O9/c1-20(2)14-28(34(43)37-27(17-33(41)42)23-10-13-29-31(15-23)47-19-46-29)36-32(40)18-45-24-11-12-26(30(16-24)48-21(3)4)39-35(44)38-25-9-7-6-8-22(25)5/h6-13,15-16,20-21,27-28H,14,17-19H2,1-5H3,(H,36,40)(H,37,43)(H,41,42)(H2,38,39,44)
InChIKeyVRFSIKLWAJEALB-UHFFFAOYSA-N
MW662.74 g/mol
LogP5.40
Rot. Bonds15

About 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

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 (PubChem CID 22946931) has the molecular formula C35H42N4O9 and a molecular weight of 662.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-yloxyphenoxy]acetyl]amino]pentanoyl]amino]propanoic acid
PubChem CID22946931
Molecular FormulaC35H42N4O9
Molecular Weight662.74 g/mol
Exact Mass662.30
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-yloxyphenoxy]acetyl]amino]pentanoyl]amino]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(OCC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OC(C)C
InChIInChI=1S/C35H42N4O9/c1-20(2)14-28(34(43)37-27(17-33(41)42)23-10-13-29-31(15-23)47-19-46-29)36-32(40)18-45-24-11-12-26(30(16-24)48-21(3)4)39-35(44)38-25-9-7-6-8-22(25)5/h6-13,15-16,20-21,27-28H,14,17-19H2,1-5H3,(H,36,40)(H,37,43)(H,41,42)(H2,38,39,44)
InChIKeyVRFSIKLWAJEALB-UHFFFAOYSA-N
XLogP5.40
TPSA173.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 55.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid
CID 22316509
(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
3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22946960
3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid
CID 11995508
3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid
CID 22316520
3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 18404605
N-(1,3-benzodioxol-5-yl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 4789688
3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 18404502
(3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid
CID 70101606
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 92540665
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1NC(=O)Nc1ccc(OCC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OC(C)C.
What is the InChIKey of 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?
The InChIKey is VRFSIKLWAJEALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O9/c1-20(2)14-28(34(43)37-27(17-33(41)42)23-10-13-29-31(15-23)47-19-46-29)36-32(40)18-45-24-11-12-26(30(16-24)48-21(3)4)39-35(44)38-25-9-7-6-8-22(25)5/h6-13,15-16,20-21,27-28H,14,17-19H2,1-5H3,(H,36,40)(H,37,43)(H,41,42)(H2,38,39,44).
What are the key properties of 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?
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 has a molecular weight of 662.74 g/mol, XLogP of 5.40, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22946931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).