(3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid

C35H39ClN2O5 — CID 162031698

IUPAC(3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid
SMILESCN(C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[C@@H](CC(=O)O)C1CCCC1
InChIInChI=1S/C35H39ClN2O5/c1-37(34(41)31(20-33(39)40)24-9-3-4-10-24)21-26(19-23-15-17-25(36)18-16-23)38(2)35(42)43-22-32-29-13-7-5-11-27(29)28-12-6-8-14-30(28)32/h5-8,11-18,24,26,31-32H,3-4,9-10,19-22H2,1-2H3,(H,39,40)/t26-,31+/m1/s1
InChIKeyDGDLCKMPLCFTID-NEEKEDPPSA-N
MW603.16 g/mol
LogP6.87
Rot. Bonds11

About (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid

(3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid (PubChem CID 162031698) has the molecular formula C35H39ClN2O5 and a molecular weight of 603.16 g/mol. Its IUPAC name is (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid
PubChem CID162031698
Molecular FormulaC35H39ClN2O5
Molecular Weight603.16 g/mol
Exact Mass602.25
IUPAC Name(3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid
SMILESCN(C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[C@@H](CC(=O)O)C1CCCC1
InChIInChI=1S/C35H39ClN2O5/c1-37(34(41)31(20-33(39)40)24-9-3-4-10-24)21-26(19-23-15-17-25(36)18-16-23)38(2)35(42)43-22-32-29-13-7-5-11-27(29)28-12-6-8-14-30(28)32/h5-8,11-18,24,26,31-32H,3-4,9-10,19-22H2,1-2H3,(H,39,40)/t26-,31+/m1/s1
InChIKeyDGDLCKMPLCFTID-NEEKEDPPSA-N
XLogP6.87
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.16
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
CID 146584443
(3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid
CID 146583880
4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid
CID 146596692
4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-(3,3-difluoropropyl)amino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
CID 146584259
(3R)-3-benzyl-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid
CID 146584786
2-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-phenylpentanoic acid
CID 177277596
2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 22259969
tert-butyl (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-methylamino]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
CID 146630375
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
2-cycloheptyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103695913
2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664247

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid (CID 162031698) is (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid is CN(C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[C@@H](CC(=O)O)C1CCCC1.
What is the InChIKey of (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid?
The InChIKey is DGDLCKMPLCFTID-NEEKEDPPSA-N. The full InChI is InChI=1S/C35H39ClN2O5/c1-37(34(41)31(20-33(39)40)24-9-3-4-10-24)21-26(19-23-15-17-25(36)18-16-23)38(2)35(42)43-22-32-29-13-7-5-11-27(29)28-12-6-8-14-30(28)32/h5-8,11-18,24,26,31-32H,3-4,9-10,19-22H2,1-2H3,(H,39,40)/t26-,31+/m1/s1.
What are the key properties of (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid?
(3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid has a molecular weight of 603.16 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid is sourced from PubChem (CID 162031698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).