4-[1-[5-[[(E)-2-(aminomethyl)-3-(tert-butylamino)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid

C33H36Cl2N4O4 — CID 143452269

IUPAC4-[1-[5-[[(E)-2-(aminomethyl)-3-(tert-butylamino)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid
SMILESCC(C)(C)N/C(=C(\CN)C(=O)Nc1ccc(Cl)c(C(=O)N2CCC(c3ccc(C(=O)O)cc3)CC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C33H36Cl2N4O4/c1-33(2,3)38-29(22-8-10-24(34)11-9-22)27(19-36)30(40)37-25-12-13-28(35)26(18-25)31(41)39-16-14-21(15-17-39)20-4-6-23(7-5-20)32(42)43/h4-13,18,21,38H,14-17,19,36H2,1-3H3,(H,37,40)(H,42,43)/b29-27+
InChIKeyZTUCIRRZHOCSBR-ORIPQNMZSA-N
MW623.58 g/mol
LogP6.41
Rot. Bonds8

About 4-[1-[5-[[(E)-2-(aminomethyl)-3-(tert-butylamino)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid

4-[1-[5-[[(E)-2-(aminomethyl)-3-(tert-butylamino)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid (PubChem CID 143452269) has the molecular formula C33H36Cl2N4O4 and a molecular weight of 623.58 g/mol. Its IUPAC name is 4-[1-[5-[[(E)-2-(aminomethyl)-3-(tert-butylamino)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[5-[[(E)-2-(aminomethyl)-3-(tert-butylamino)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid
PubChem CID143452269
Molecular FormulaC33H36Cl2N4O4
Molecular Weight623.58 g/mol
Exact Mass622.21
IUPAC Name4-[1-[5-[[(E)-2-(aminomethyl)-3-(tert-butylamino)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid
SMILESCC(C)(C)N/C(=C(\CN)C(=O)Nc1ccc(Cl)c(C(=O)N2CCC(c3ccc(C(=O)O)cc3)CC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C33H36Cl2N4O4/c1-33(2,3)38-29(22-8-10-24(34)11-9-22)27(19-36)30(40)37-25-12-13-28(35)26(18-25)31(41)39-16-14-21(15-17-39)20-4-6-23(7-5-20)32(42)43/h4-13,18,21,38H,14-17,19,36H2,1-3H3,(H,37,40)(H,42,43)/b29-27+
InChIKeyZTUCIRRZHOCSBR-ORIPQNMZSA-N
XLogP6.41
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.58
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[[(E)-2-(aminomethyl)-3-(tert-butylamino)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 4-[1-[5-[[(E)-2-(aminomethyl)-3-(tert-butylamino)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid (CID 143452269) is 4-[1-[5-[[(E)-2-(aminomethyl)-3-(tert-butylamino)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[5-[[(E)-2-(aminomethyl)-3-(tert-butylamino)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[5-[[(E)-2-(aminomethyl)-3-(tert-butylamino)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid is CC(C)(C)N/C(=C(\CN)C(=O)Nc1ccc(Cl)c(C(=O)N2CCC(c3ccc(C(=O)O)cc3)CC2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[1-[5-[[(E)-2-(aminomethyl)-3-(tert-butylamino)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid?
The InChIKey is ZTUCIRRZHOCSBR-ORIPQNMZSA-N. The full InChI is InChI=1S/C33H36Cl2N4O4/c1-33(2,3)38-29(22-8-10-24(34)11-9-22)27(19-36)30(40)37-25-12-13-28(35)26(18-25)31(41)39-16-14-21(15-17-39)20-4-6-23(7-5-20)32(42)43/h4-13,18,21,38H,14-17,19,36H2,1-3H3,(H,37,40)(H,42,43)/b29-27+.
What are the key properties of 4-[1-[5-[[(E)-2-(aminomethyl)-3-(tert-butylamino)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid?
4-[1-[5-[[(E)-2-(aminomethyl)-3-(tert-butylamino)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid has a molecular weight of 623.58 g/mol, XLogP of 6.41, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[[(E)-2-(aminomethyl)-3-(tert-butylamino)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 143452269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).