(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid

C31H39F3N6O10 — CID 25108583

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(C)C
InChIInChI=1S/C31H39F3N6O10/c1-13(2)8-19(38-29(48)20(11-23(35)42)40-30(49)26(14(3)4)36-15(5)41)28(47)39-21(12-24(43)44)27(46)37-16-6-7-17-18(31(32,33)34)10-25(45)50-22(17)9-16/h6-7,9-10,13-14,19-21,26H,8,11-12H2,1-5H3,(H2,35,42)(H,36,41)(H,37,46)(H,38,48)(H,39,47)(H,40,49)(H,43,44)/t19-,20-,21-,26-/m0/s1
InChIKeyZZRHMFWVKVJCBT-JYEBCORGSA-N
MW712.68 g/mol
LogP0.76
Rot. Bonds16

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid (PubChem CID 25108583) has the molecular formula C31H39F3N6O10 and a molecular weight of 712.68 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid
PubChem CID25108583
Molecular FormulaC31H39F3N6O10
Molecular Weight712.68 g/mol
Exact Mass712.27
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(C)C
InChIInChI=1S/C31H39F3N6O10/c1-13(2)8-19(38-29(48)20(11-23(35)42)40-30(49)26(14(3)4)36-15(5)41)28(47)39-21(12-24(43)44)27(46)37-16-6-7-17-18(31(32,33)34)10-25(45)50-22(17)9-16/h6-7,9-10,13-14,19-21,26H,8,11-12H2,1-5H3,(H2,35,42)(H,36,41)(H,37,46)(H,38,48)(H,39,47)(H,40,49)(H,43,44)/t19-,20-,21-,26-/m0/s1
InChIKeyZZRHMFWVKVJCBT-JYEBCORGSA-N
XLogP0.76
TPSA256.10 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.68
LogP ≤ 50.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid (CID 25108583) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid is CC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid?
The InChIKey is ZZRHMFWVKVJCBT-JYEBCORGSA-N. The full InChI is InChI=1S/C31H39F3N6O10/c1-13(2)8-19(38-29(48)20(11-23(35)42)40-30(49)26(14(3)4)36-15(5)41)28(47)39-21(12-24(43)44)27(46)37-16-6-7-17-18(31(32,33)34)10-25(45)50-22(17)9-16/h6-7,9-10,13-14,19-21,26H,8,11-12H2,1-5H3,(H2,35,42)(H,36,41)(H,37,46)(H,38,48)(H,39,47)(H,40,49)(H,43,44)/t19-,20-,21-,26-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid has a molecular weight of 712.68 g/mol, XLogP of 0.76, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid is sourced from PubChem (CID 25108583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).