3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid

C34H41N3O9 — CID 118113417

IUPAC3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid
SMILESCCCC[C@@H](COC(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)NC(=O)NC(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C34H41N3O9/c1-4-5-6-26(35-33(40)36-29(18-32(38)39)25-11-16-30-31(17-25)46-22-45-30)21-44-34(41)37(19-23-7-12-27(42-2)13-8-23)20-24-9-14-28(43-3)15-10-24/h7-17,26,29H,4-6,18-22H2,1-3H3,(H,38,39)(H2,35,36,40)/t26-,29?/m0/s1
InChIKeyAPSIPJUDTCWRHI-QUWDGAPNSA-N
MW635.71 g/mol
LogP5.65
Rot. Bonds16

About 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid

3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid (PubChem CID 118113417) has the molecular formula C34H41N3O9 and a molecular weight of 635.71 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid
PubChem CID118113417
Molecular FormulaC34H41N3O9
Molecular Weight635.71 g/mol
Exact Mass635.28
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid
SMILESCCCC[C@@H](COC(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)NC(=O)NC(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C34H41N3O9/c1-4-5-6-26(35-33(40)36-29(18-32(38)39)25-11-16-30-31(17-25)46-22-45-30)21-44-34(41)37(19-23-7-12-27(42-2)13-8-23)20-24-9-14-28(43-3)15-10-24/h7-17,26,29H,4-6,18-22H2,1-3H3,(H,38,39)(H2,35,36,40)/t26-,29?/m0/s1
InChIKeyAPSIPJUDTCWRHI-QUWDGAPNSA-N
XLogP5.65
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.71
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid (CID 118113417) is 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid is CCCC[C@@H](COC(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)NC(=O)NC(CC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid?
The InChIKey is APSIPJUDTCWRHI-QUWDGAPNSA-N. The full InChI is InChI=1S/C34H41N3O9/c1-4-5-6-26(35-33(40)36-29(18-32(38)39)25-11-16-30-31(17-25)46-22-45-30)21-44-34(41)37(19-23-7-12-27(42-2)13-8-23)20-24-9-14-28(43-3)15-10-24/h7-17,26,29H,4-6,18-22H2,1-3H3,(H,38,39)(H2,35,36,40)/t26-,29?/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid has a molecular weight of 635.71 g/mol, XLogP of 5.65, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 118113417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).