2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C33H43N3O5 — CID 10674434

IUPAC2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC/C=C\c2ccc3c(c2)NC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)CC1
InChIInChI=1S/C33H43N3O5/c1-33(2,3)41-32(40)35-18-15-25(16-19-35)11-7-8-12-26-13-14-27-23-36(20-17-24-9-5-4-6-10-24)31(39)29(22-30(37)38)34-28(27)21-26/h4-6,8-10,12-14,21,25,29,34H,7,11,15-20,22-23H2,1-3H3,(H,37,38)/b12-8-
InChIKeyRNQURKSOHOELKY-WQLSENKSSA-N
MW561.72 g/mol
LogP5.97
Rot. Bonds9

About 2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 10674434) has the molecular formula C33H43N3O5 and a molecular weight of 561.72 g/mol. Its IUPAC name is 2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID10674434
Molecular FormulaC33H43N3O5
Molecular Weight561.72 g/mol
Exact Mass561.32
IUPAC Name2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC/C=C\c2ccc3c(c2)NC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)CC1
InChIInChI=1S/C33H43N3O5/c1-33(2,3)41-32(40)35-18-15-25(16-19-35)11-7-8-12-26-13-14-27-23-36(20-17-24-9-5-4-6-10-24)31(39)29(22-30(37)38)34-28(27)21-26/h4-6,8-10,12-14,21,25,29,34H,7,11,15-20,22-23H2,1-3H3,(H,37,38)/b12-8-
InChIKeyRNQURKSOHOELKY-WQLSENKSSA-N
XLogP5.97
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate
CID 67082466
2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 21345306
4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
CID 23297797
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl 4-[2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]piperazine-1-carboxylate
CID 124854382
tert-butyl 4-aminopiperidine-1-carboxylate;2-phenylethanol
CID 142239984
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 76625784
tert-butyl 4-[1-[(Z)-3-phenylprop-2-enoxy]ethyl]piperidine-1-carboxylate
CID 70052022
tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
CID 118738680
tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
CID 77144706

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 10674434) is 2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is CC(C)(C)OC(=O)N1CCC(CC/C=C\c2ccc3c(c2)NC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)CC1.
What is the InChIKey of 2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is RNQURKSOHOELKY-WQLSENKSSA-N. The full InChI is InChI=1S/C33H43N3O5/c1-33(2,3)41-32(40)35-18-15-25(16-19-35)11-7-8-12-26-13-14-27-23-36(20-17-24-9-5-4-6-10-24)31(39)29(22-30(37)38)34-28(27)21-26/h4-6,8-10,12-14,21,25,29,34H,7,11,15-20,22-23H2,1-3H3,(H,37,38)/b12-8-.
What are the key properties of 2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 561.72 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 10674434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).