(4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid

C36H43FN4O6 — CID 162461641

IUPAC(4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(C[C@H](N)CC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C36H43FN4O6/c1-20(2)31(41-35(46)47-19-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28)33(43)39-21(3)32(42)40-30-15-14-22(17-29(30)37)16-23(38)18-36(4,5)34(44)45/h6-15,17,20-21,23,28,31H,16,18-19,38H2,1-5H3,(H,39,43)(H,40,42)(H,41,46)(H,44,45)/t21-,23-,31-/m0/s1
InChIKeySHBZXCHSPADJIZ-KOVHPOKXSA-N
MW646.76 g/mol
LogP5.20
Rot. Bonds13

About (4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid

(4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid (PubChem CID 162461641) has the molecular formula C36H43FN4O6 and a molecular weight of 646.76 g/mol. Its IUPAC name is (4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid
PubChem CID162461641
Molecular FormulaC36H43FN4O6
Molecular Weight646.76 g/mol
Exact Mass646.32
IUPAC Name(4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(C[C@H](N)CC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C36H43FN4O6/c1-20(2)31(41-35(46)47-19-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28)33(43)39-21(3)32(42)40-30-15-14-22(17-29(30)37)16-23(38)18-36(4,5)34(44)45/h6-15,17,20-21,23,28,31H,16,18-19,38H2,1-5H3,(H,39,43)(H,40,42)(H,41,46)(H,44,45)/t21-,23-,31-/m0/s1
InChIKeySHBZXCHSPADJIZ-KOVHPOKXSA-N
XLogP5.20
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 55.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid with MolForge

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Related Compounds

(4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid
CID 159735465
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 68618357
4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
CID 164586449
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate
CID 102460551
2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 170431804
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)-3-methylanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155321132
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
sodium (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropane-1-sulfonate
CID 155320799

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid?
The IUPAC name of (4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid (CID 162461641) is (4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(C[C@H](N)CC(C)(C)C(=O)O)cc1F.
What is the InChIKey of (4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid?
The InChIKey is SHBZXCHSPADJIZ-KOVHPOKXSA-N. The full InChI is InChI=1S/C36H43FN4O6/c1-20(2)31(41-35(46)47-19-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28)33(43)39-21(3)32(42)40-30-15-14-22(17-29(30)37)16-23(38)18-36(4,5)34(44)45/h6-15,17,20-21,23,28,31H,16,18-19,38H2,1-5H3,(H,39,43)(H,40,42)(H,41,46)(H,44,45)/t21-,23-,31-/m0/s1.
What are the key properties of (4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid?
(4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid has a molecular weight of 646.76 g/mol, XLogP of 5.20, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 162461641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).