(4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C29H36ClN5O9 — CID 66920128

IUPAC(4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3(C(=O)OCC)CCC3)n(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C29H36ClN5O9/c1-3-42-27(40)29(12-7-13-29)44-23-18-21(32-35(23)22-9-6-5-8-19(22)30)25(38)31-20(10-11-24(36)37)26(39)33-14-16-34(17-15-33)28(41)43-4-2/h5-6,8-9,18,20H,3-4,7,10-17H2,1-2H3,(H,31,38)(H,36,37)/t20-/m0/s1
InChIKeyNTWLJNQRKPPEJQ-FQEVSTJZSA-N
MW634.09 g/mol
LogP2.65
Rot. Bonds12

About (4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

(4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 66920128) has the molecular formula C29H36ClN5O9 and a molecular weight of 634.09 g/mol. Its IUPAC name is (4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID66920128
Molecular FormulaC29H36ClN5O9
Molecular Weight634.09 g/mol
Exact Mass633.22
IUPAC Name(4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3(C(=O)OCC)CCC3)n(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C29H36ClN5O9/c1-3-42-27(40)29(12-7-13-29)44-23-18-21(32-35(23)22-9-6-5-8-19(22)30)25(38)31-20(10-11-24(36)37)26(39)33-14-16-34(17-15-33)28(41)43-4-2/h5-6,8-9,18,20H,3-4,7,10-17H2,1-2H3,(H,31,38)(H,36,37)/t20-/m0/s1
InChIKeyNTWLJNQRKPPEJQ-FQEVSTJZSA-N
XLogP2.65
TPSA169.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.09
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920224
(4S)-4-[[5-[1-(butylcarbamoyl)cyclobutyl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920248
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
CID 66920299
4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66855185
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
CID 66920102
4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920259
4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22185058
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[[1-(2-fluoroethylcarbamoyl)cyclobutyl]amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
CID 87205252
(4S)-4-[[5-[2-(2-carboxypropan-2-ylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920380
ethyl 4-[2-[[6,7-dichloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 22185034
1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-chloro-6-methoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid
CID 22185002
(4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920225

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 66920128) is (4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3(C(=O)OCC)CCC3)n(-c3ccccc3Cl)n2)CC1.
What is the InChIKey of (4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is NTWLJNQRKPPEJQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H36ClN5O9/c1-3-42-27(40)29(12-7-13-29)44-23-18-21(32-35(23)22-9-6-5-8-19(22)30)25(38)31-20(10-11-24(36)37)26(39)33-14-16-34(17-15-33)28(41)43-4-2/h5-6,8-9,18,20H,3-4,7,10-17H2,1-2H3,(H,31,38)(H,36,37)/t20-/m0/s1.
What are the key properties of (4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
(4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 634.09 g/mol, XLogP of 2.65, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 66920128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).