(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-pyrimidin-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid

C23H27N5O7 — CID 50992045

IUPAC(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-pyrimidin-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C23H27N5O7/c24-21(34)16(7-10-19(30)31)28-23(35)17(8-11-20(32)33)27-18(29)9-4-14-2-5-15(6-3-14)22-25-12-1-13-26-22/h1-3,5-6,12-13,16-17H,4,7-11H2,(H2,24,34)(H,27,29)(H,28,35)(H,30,31)(H,32,33)/t16-,17-/m0/s1
InChIKeyVIPIKALUTUDDKU-IRXDYDNUSA-N
MW485.50 g/mol
LogP0.26
Rot. Bonds14

About (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-pyrimidin-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-pyrimidin-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 50992045) has the molecular formula C23H27N5O7 and a molecular weight of 485.50 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-pyrimidin-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-pyrimidin-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID50992045
Molecular FormulaC23H27N5O7
Molecular Weight485.50 g/mol
Exact Mass485.19
IUPAC Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-pyrimidin-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C23H27N5O7/c24-21(34)16(7-10-19(30)31)28-23(35)17(8-11-20(32)33)27-18(29)9-4-14-2-5-15(6-3-14)22-25-12-1-13-26-22/h1-3,5-6,12-13,16-17H,4,7-11H2,(H2,24,34)(H,27,29)(H,28,35)(H,30,31)(H,32,33)/t16-,17-/m0/s1
InChIKeyVIPIKALUTUDDKU-IRXDYDNUSA-N
XLogP0.26
TPSA201.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyrimidin-2-yl)phenyl]ethyl]amino}pentanamide
CID 10216231
3-Biphenyl-4-yl-3-{2-[5-(pyridin-2-ylamino)-pentanoylamino]-acetylamino}-propionic acid
CID 10096459
(S)-2-{(S)-4-[4-(2,4-Diamino-pyrimidin-5-yl)-butyl]-benzoylamino}-pentanedioic acid
CID 9931657
(S)-2-{(S)-4-[3-(2,4-Diamino-pyrimidin-5-yl)-propyl]-benzoylamino}-pentanedioic acid
CID 9952879
(2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(pyrimidine-2-carbonylamino)pentanoic acid
CID 118252423
(S)-5-oxo-4-(2-phenylpyrimidine-4-carboxamido)-5-(4-(propionyloxy)piperazin-1-yl)pentanoic acid
CID 45271082
(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527706
(S)-5-oxo-4-(4-phenylpyrimidine-2-carboxamido)-5-(4-(propionyloxy)piperazin-1-yl)pentanoic acid
CID 45267707
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(4-phenylpyrimidine-2-carbonyl)amino]pentanoic acid
CID 46233356
(2S)-1-[5-[4-(phenylcarbamoylamino)phenyl]pyrimidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71535353
(2S)-2-[[4-[2-(2-amino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 9910387
US9815796, Example 79
CID 139268010

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-pyrimidin-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-pyrimidin-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid (CID 50992045) is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-pyrimidin-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-pyrimidin-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-pyrimidin-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ncccn2)cc1.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-pyrimidin-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is VIPIKALUTUDDKU-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H27N5O7/c24-21(34)16(7-10-19(30)31)28-23(35)17(8-11-20(32)33)27-18(29)9-4-14-2-5-15(6-3-14)22-25-12-1-13-26-22/h1-3,5-6,12-13,16-17H,4,7-11H2,(H2,24,34)(H,27,29)(H,28,35)(H,30,31)(H,32,33)/t16-,17-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-pyrimidin-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-pyrimidin-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 485.50 g/mol, XLogP of 0.26, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-pyrimidin-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 50992045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).