(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C32H35F3N4O11 — CID 11855972

IUPAC(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(c1)OC(O)C=C2C(F)(F)F
InChIInChI=1S/C32H35F3N4O11/c1-16(2)27(39-28(45)21(10-11-24(40)41)38-31(48)49-15-17-6-4-3-5-7-17)30(47)37-22(14-25(42)43)29(46)36-18-8-9-19-20(32(33,34)35)13-26(44)50-23(19)12-18/h3-9,12-13,16,21-22,26-27,44H,10-11,14-15H2,1-2H3,(H,36,46)(H,37,47)(H,38,48)(H,39,45)(H,40,41)(H,42,43)/t21-,22-,26?,27-/m0/s1
InChIKeySHXBYLLVCYQVQP-ZZICYAANSA-N
MW708.64 g/mol
LogP2.54
Rot. Bonds15

About (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 11855972) has the molecular formula C32H35F3N4O11 and a molecular weight of 708.64 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID11855972
Molecular FormulaC32H35F3N4O11
Molecular Weight708.64 g/mol
Exact Mass708.23
IUPAC Name(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(c1)OC(O)C=C2C(F)(F)F
InChIInChI=1S/C32H35F3N4O11/c1-16(2)27(39-28(45)21(10-11-24(40)41)38-31(48)49-15-17-6-4-3-5-7-17)30(47)37-22(14-25(42)43)29(46)36-18-8-9-19-20(32(33,34)35)13-26(44)50-23(19)12-18/h3-9,12-13,16,21-22,26-27,44H,10-11,14-15H2,1-2H3,(H,36,46)(H,37,47)(H,38,48)(H,39,45)(H,40,41)(H,42,43)/t21-,22-,26?,27-/m0/s1
InChIKeySHXBYLLVCYQVQP-ZZICYAANSA-N
XLogP2.54
TPSA229.69 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.64
LogP ≤ 52.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

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Related Compounds

(4S)-5-[[(2R)-1-[[(2S)-3-carboxy-1-[[6'-[[(2S)-3-carboxy-2-[[(2R)-2-[[4-carboxy-2-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid
CID 165429897
(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
(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 146629247
(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
(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
5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 146629659
5-[[1-[[3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 134692554
(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)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 139266792
5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid
CID 146629909

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 11855972) is (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(c1)OC(O)C=C2C(F)(F)F.
What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is SHXBYLLVCYQVQP-ZZICYAANSA-N. The full InChI is InChI=1S/C32H35F3N4O11/c1-16(2)27(39-28(45)21(10-11-24(40)41)38-31(48)49-15-17-6-4-3-5-7-17)30(47)37-22(14-25(42)43)29(46)36-18-8-9-19-20(32(33,34)35)13-26(44)50-23(19)12-18/h3-9,12-13,16,21-22,26-27,44H,10-11,14-15H2,1-2H3,(H,36,46)(H,37,47)(H,38,48)(H,39,45)(H,40,41)(H,42,43)/t21-,22-,26?,27-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 708.64 g/mol, XLogP of 2.54, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 11855972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).