(4R)-5-oxo-5-(N-[2-oxo-2-(N-propan-2-ylanilino)ethyl]anilino)-4-(phenylcarbamoylamino)pentanoic acid

C29H32N4O5 — CID 10391834

IUPAC(4R)-5-oxo-5-(N-[2-oxo-2-(N-propan-2-ylanilino)ethyl]anilino)-4-(phenylcarbamoylamino)pentanoic acid
SMILESCC(C)N(C(=O)CN(C(=O)[C@@H](CCC(=O)O)NC(=O)Nc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N4O5/c1-21(2)33(24-16-10-5-11-17-24)26(34)20-32(23-14-8-4-9-15-23)28(37)25(18-19-27(35)36)31-29(38)30-22-12-6-3-7-13-22/h3-17,21,25H,18-20H2,1-2H3,(H,35,36)(H2,30,31,38)/t25-/m1/s1
InChIKeyUYHYPASNCCHSSE-RUZDIDTESA-N
MW516.60 g/mol
LogP4.52
Rot. Bonds11

About (4R)-5-oxo-5-(N-[2-oxo-2-(N-propan-2-ylanilino)ethyl]anilino)-4-(phenylcarbamoylamino)pentanoic acid

(4R)-5-oxo-5-(N-[2-oxo-2-(N-propan-2-ylanilino)ethyl]anilino)-4-(phenylcarbamoylamino)pentanoic acid (PubChem CID 10391834) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is (4R)-5-oxo-5-(N-[2-oxo-2-(N-propan-2-ylanilino)ethyl]anilino)-4-(phenylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(4R)-5-oxo-5-(N-[2-oxo-2-(N-propan-2-ylanilino)ethyl]anilino)-4-(phenylcarbamoylamino)pentanoic acid
PubChem CID10391834
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name(4R)-5-oxo-5-(N-[2-oxo-2-(N-propan-2-ylanilino)ethyl]anilino)-4-(phenylcarbamoylamino)pentanoic acid
SMILESCC(C)N(C(=O)CN(C(=O)[C@@H](CCC(=O)O)NC(=O)Nc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N4O5/c1-21(2)33(24-16-10-5-11-17-24)26(34)20-32(23-14-8-4-9-15-23)28(37)25(18-19-27(35)36)31-29(38)30-22-12-6-3-7-13-22/h3-17,21,25H,18-20H2,1-2H3,(H,35,36)(H2,30,31,38)/t25-/m1/s1
InChIKeyUYHYPASNCCHSSE-RUZDIDTESA-N
XLogP4.52
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4R)-5-oxo-5-(N-[2-oxo-2-(N-propan-2-ylanilino)ethyl]anilino)-4-(phenylcarbamoylamino)pentanoic acid with MolForge

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Related Compounds

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CID 70694798
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[[phenyl(phenylcarbamoyl)carbamoyl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
CID 145955104
(4R)-5-oxo-5-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]-pentylamino]-4-(phenylcarbamoylamino)pentanoic acid
CID 44365501
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CID 4466799
N-(1-carboxy-3-carboxanilidopropyl)alanylproline
CID 5748390
(2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid
CID 78322810
(4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid
CID 90340944
5-[[1-(4-Fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid
CID 123777508
(4S)-4-amino-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 162328222

Frequently Asked Questions

What is the IUPAC name of (4R)-5-oxo-5-(N-[2-oxo-2-(N-propan-2-ylanilino)ethyl]anilino)-4-(phenylcarbamoylamino)pentanoic acid?
The IUPAC name of (4R)-5-oxo-5-(N-[2-oxo-2-(N-propan-2-ylanilino)ethyl]anilino)-4-(phenylcarbamoylamino)pentanoic acid (CID 10391834) is (4R)-5-oxo-5-(N-[2-oxo-2-(N-propan-2-ylanilino)ethyl]anilino)-4-(phenylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (4R)-5-oxo-5-(N-[2-oxo-2-(N-propan-2-ylanilino)ethyl]anilino)-4-(phenylcarbamoylamino)pentanoic acid?
The canonical SMILES for (4R)-5-oxo-5-(N-[2-oxo-2-(N-propan-2-ylanilino)ethyl]anilino)-4-(phenylcarbamoylamino)pentanoic acid is CC(C)N(C(=O)CN(C(=O)[C@@H](CCC(=O)O)NC(=O)Nc1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (4R)-5-oxo-5-(N-[2-oxo-2-(N-propan-2-ylanilino)ethyl]anilino)-4-(phenylcarbamoylamino)pentanoic acid?
The InChIKey is UYHYPASNCCHSSE-RUZDIDTESA-N. The full InChI is InChI=1S/C29H32N4O5/c1-21(2)33(24-16-10-5-11-17-24)26(34)20-32(23-14-8-4-9-15-23)28(37)25(18-19-27(35)36)31-29(38)30-22-12-6-3-7-13-22/h3-17,21,25H,18-20H2,1-2H3,(H,35,36)(H2,30,31,38)/t25-/m1/s1.
What are the key properties of (4R)-5-oxo-5-(N-[2-oxo-2-(N-propan-2-ylanilino)ethyl]anilino)-4-(phenylcarbamoylamino)pentanoic acid?
(4R)-5-oxo-5-(N-[2-oxo-2-(N-propan-2-ylanilino)ethyl]anilino)-4-(phenylcarbamoylamino)pentanoic acid has a molecular weight of 516.60 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-oxo-5-(N-[2-oxo-2-(N-propan-2-ylanilino)ethyl]anilino)-4-(phenylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 10391834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).