(4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid

C26H35FN4O10 — CID 125352339

IUPAC(4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF
InChIInChI=1S/C26H35FN4O10/c1-14(2)22(25(39)30-18(11-21(35)36)19(32)12-27)31-24(38)17(9-10-20(33)34)29-23(37)15(3)28-26(40)41-13-16-7-5-4-6-8-16/h4-8,14-15,17-18,22H,9-13H2,1-3H3,(H,28,40)(H,29,37)(H,30,39)(H,31,38)(H,33,34)(H,35,36)/t15-,17+,18-,22+/m0/s1
InChIKeyYWVKPAXTHYJNJO-KANGHSEISA-N
MW582.58 g/mol
LogP0.29
Rot. Bonds17

About (4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid

(4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid (PubChem CID 125352339) has the molecular formula C26H35FN4O10 and a molecular weight of 582.58 g/mol. Its IUPAC name is (4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
PubChem CID125352339
Molecular FormulaC26H35FN4O10
Molecular Weight582.58 g/mol
Exact Mass582.23
IUPAC Name(4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF
InChIInChI=1S/C26H35FN4O10/c1-14(2)22(25(39)30-18(11-21(35)36)19(32)12-27)31-24(38)17(9-10-20(33)34)29-23(37)15(3)28-26(40)41-13-16-7-5-4-6-8-16/h4-8,14-15,17-18,22H,9-13H2,1-3H3,(H,28,40)(H,29,37)(H,30,39)(H,31,38)(H,33,34)(H,35,36)/t15-,17+,18-,22+/m0/s1
InChIKeyYWVKPAXTHYJNJO-KANGHSEISA-N
XLogP0.29
TPSA217.30 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.58
LogP ≤ 50.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-5-[[(2R)-1-[[(2R)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 125352341
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate
CID 5737
(4S)-6,6,6-trifluoro-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-oxohexanoic acid
CID 101403005
methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate
CID 10318568
(3S)-4-(fluoromethoxy)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 102069775
benzyl N-[(2S)-1-[[1-(dimethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11384295
6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
CID 87754234
(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10439240
(4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 12944641
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid?
The IUPAC name of (4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid (CID 125352339) is (4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid.
What is the SMILES notation for (4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid?
The canonical SMILES for (4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid is CC(C)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF.
What is the InChIKey of (4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid?
The InChIKey is YWVKPAXTHYJNJO-KANGHSEISA-N. The full InChI is InChI=1S/C26H35FN4O10/c1-14(2)22(25(39)30-18(11-21(35)36)19(32)12-27)31-24(38)17(9-10-20(33)34)29-23(37)15(3)28-26(40)41-13-16-7-5-4-6-8-16/h4-8,14-15,17-18,22H,9-13H2,1-3H3,(H,28,40)(H,29,37)(H,30,39)(H,31,38)(H,33,34)(H,35,36)/t15-,17+,18-,22+/m0/s1.
What are the key properties of (4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid?
(4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid has a molecular weight of 582.58 g/mol, XLogP of 0.29, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 125352339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).