2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid

C37H36N2O6 — CID 164985224

IUPAC2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccccc1
InChIInChI=1S/C37H36N2O6/c1-39(23-35(41)42)36(43)27(20-25-12-4-2-5-13-25)22-34(40)33(21-26-14-6-3-7-15-26)38-37(44)45-24-32-30-18-10-8-16-28(30)29-17-9-11-19-31(29)32/h2-19,27,32-33H,20-24H2,1H3,(H,38,44)(H,41,42)/t27-,33+/m1/s1
InChIKeyZYAOYESYLWSIJE-SYBRLPANSA-N
MW604.70 g/mol
LogP5.50
Rot. Bonds13

About 2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid

2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid (PubChem CID 164985224) has the molecular formula C37H36N2O6 and a molecular weight of 604.70 g/mol. Its IUPAC name is 2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid
PubChem CID164985224
Molecular FormulaC37H36N2O6
Molecular Weight604.70 g/mol
Exact Mass604.26
IUPAC Name2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccccc1
InChIInChI=1S/C37H36N2O6/c1-39(23-35(41)42)36(43)27(20-25-12-4-2-5-13-25)22-34(40)33(21-26-14-6-3-7-15-26)38-37(44)45-24-32-30-18-10-8-16-28(30)29-17-9-11-19-31(29)32/h2-19,27,32-33H,20-24H2,1H3,(H,38,44)(H,41,42)/t27-,33+/m1/s1
InChIKeyZYAOYESYLWSIJE-SYBRLPANSA-N
XLogP5.50
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid
CID 58061618
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 163737843
9H-fluoren-9-ylmethyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10938917
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
(5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid
CID 161463699

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid (CID 164985224) is 2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccccc1.
What is the InChIKey of 2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid?
The InChIKey is ZYAOYESYLWSIJE-SYBRLPANSA-N. The full InChI is InChI=1S/C37H36N2O6/c1-39(23-35(41)42)36(43)27(20-25-12-4-2-5-13-25)22-34(40)33(21-26-14-6-3-7-15-26)38-37(44)45-24-32-30-18-10-8-16-28(30)29-17-9-11-19-31(29)32/h2-19,27,32-33H,20-24H2,1H3,(H,38,44)(H,41,42)/t27-,33+/m1/s1.
What are the key properties of 2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid?
2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid has a molecular weight of 604.70 g/mol, XLogP of 5.50, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid is sourced from PubChem (CID 164985224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).