(3R)-3-benzyl-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid

C41H46ClN3O5 — CID 146584786

IUPAC(3R)-3-benzyl-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid
SMILESCN(C)CCCN(C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[C@@H](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C41H46ClN3O5/c1-43(2)22-11-23-45(40(48)31(26-39(46)47)24-29-12-5-4-6-13-29)27-33(25-30-18-20-32(42)21-19-30)44(3)41(49)50-28-38-36-16-9-7-14-34(36)35-15-8-10-17-37(35)38/h4-10,12-21,31,33,38H,11,22-28H2,1-3H3,(H,46,47)/t31-,33-/m1/s1
InChIKeyQQDILAFTFWERRM-ZQWAWDFXSA-N
MW696.29 g/mol
LogP7.25
Rot. Bonds16

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

(3R)-3-benzyl-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid (PubChem CID 146584786) has the molecular formula C41H46ClN3O5 and a molecular weight of 696.29 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid
PubChem CID146584786
Molecular FormulaC41H46ClN3O5
Molecular Weight696.29 g/mol
Exact Mass695.31
IUPAC Name(3R)-3-benzyl-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid
SMILESCN(C)CCCN(C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[C@@H](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C41H46ClN3O5/c1-43(2)22-11-23-45(40(48)31(26-39(46)47)24-29-12-5-4-6-13-29)27-33(25-30-18-20-32(42)21-19-30)44(3)41(49)50-28-38-36-16-9-7-14-34(36)35-15-8-10-17-37(35)38/h4-10,12-21,31,33,38H,11,22-28H2,1-3H3,(H,46,47)/t31-,33-/m1/s1
InChIKeyQQDILAFTFWERRM-ZQWAWDFXSA-N
XLogP7.25
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.29
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-benzyl-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid
CID 146596692
(3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid
CID 146583880
(3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid
CID 162031698
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
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
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-phenylpentanoic acid
CID 177277596
2-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664247
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
(2S)-3-(4-chlorophenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 146562456

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid?
The IUPAC name of (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) is (3R)-3-benzyl-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid is CN(C)CCCN(C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[C@@H](CC(=O)O)Cc1ccccc1.
What is the InChIKey of (3R)-3-benzyl-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid?
The InChIKey is QQDILAFTFWERRM-ZQWAWDFXSA-N. The full InChI is InChI=1S/C41H46ClN3O5/c1-43(2)22-11-23-45(40(48)31(26-39(46)47)24-29-12-5-4-6-13-29)27-33(25-30-18-20-32(42)21-19-30)44(3)41(49)50-28-38-36-16-9-7-14-34(36)35-15-8-10-17-37(35)38/h4-10,12-21,31,33,38H,11,22-28H2,1-3H3,(H,46,47)/t31-,33-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid has a molecular weight of 696.29 g/mol, XLogP of 7.25, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 146584786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).