4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid

C29H29ClN4O6 — CID 69395798

IUPAC4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)N[C@@H](Cc1cccc(Cl)c1)C(=O)N[C@H]1CCN(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C29H29ClN4O6/c30-21-3-1-2-18(12-21)13-24(33-29(38)32-22-7-5-20(6-8-22)28(36)37)27(35)31-23-10-11-34(16-23)15-19-4-9-25-26(14-19)40-17-39-25/h1-9,12,14,23-24H,10-11,13,15-17H2,(H,31,35)(H,36,37)(H2,32,33,38)/t23-,24-/m0/s1
InChIKeyWKZFHPWJBOGMAM-ZEQRLZLVSA-N
MW565.03 g/mol
LogP3.89
Rot. Bonds9

About 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid

4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid (PubChem CID 69395798) has the molecular formula C29H29ClN4O6 and a molecular weight of 565.03 g/mol. Its IUPAC name is 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
PubChem CID69395798
Molecular FormulaC29H29ClN4O6
Molecular Weight565.03 g/mol
Exact Mass564.18
IUPAC Name4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)N[C@@H](Cc1cccc(Cl)c1)C(=O)N[C@H]1CCN(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C29H29ClN4O6/c30-21-3-1-2-18(12-21)13-24(33-29(38)32-22-7-5-20(6-8-22)28(36)37)27(35)31-23-10-11-34(16-23)15-19-4-9-25-26(14-19)40-17-39-25/h1-9,12,14,23-24H,10-11,13,15-17H2,(H,31,35)(H,36,37)(H2,32,33,38)/t23-,24-/m0/s1
InChIKeyWKZFHPWJBOGMAM-ZEQRLZLVSA-N
XLogP3.89
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.03
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid with MolForge

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Related Compounds

ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 44590036
ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 44528608
4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 90718988
2,2-dimethylpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
CID 44528734
ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3R)-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 25034180
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea
CID 46286242
ethyl 4-[[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 69393623
2-[(3-chlorophenyl)carbamoylamino]-N-cyclopropyl-3-phenylpropanamide
CID 47093307
1-(1-benzylpyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 24528876
ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate
CID 69396190
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 110301206

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid (CID 69395798) is 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)N[C@@H](Cc1cccc(Cl)c1)C(=O)N[C@H]1CCN(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The InChIKey is WKZFHPWJBOGMAM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H29ClN4O6/c30-21-3-1-2-18(12-21)13-24(33-29(38)32-22-7-5-20(6-8-22)28(36)37)27(35)31-23-10-11-34(16-23)15-19-4-9-25-26(14-19)40-17-39-25/h1-9,12,14,23-24H,10-11,13,15-17H2,(H,31,35)(H,36,37)(H2,32,33,38)/t23-,24-/m0/s1.
What are the key properties of 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid has a molecular weight of 565.03 g/mol, XLogP of 3.89, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 69395798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).