4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid

C44H46ClN3O7 — CID 146584346

IUPAC4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
SMILESCOCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)[C@H]2CCc3ccccc32)C1
InChIInChI=1S/C44H46ClN3O7/c1-54-26-39(46-43(53)55-25-38-34-13-6-4-11-32(34)33-12-5-7-14-35(33)38)41(51)47-44(24-28-15-18-30(45)19-16-28)21-8-22-48(27-44)42(52)37(23-40(49)50)36-20-17-29-9-2-3-10-31(29)36/h2-7,9-16,18-19,36-39H,8,17,20-27H2,1H3,(H,46,53)(H,47,51)(H,49,50)/t36-,37?,39?,44?/m0/s1
InChIKeyLQIOAXFDMBTMBW-ONLBVFIZSA-N
MW764.32 g/mol
LogP6.73
Rot. Bonds13

About 4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid

4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid (PubChem CID 146584346) has the molecular formula C44H46ClN3O7 and a molecular weight of 764.32 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
PubChem CID146584346
Molecular FormulaC44H46ClN3O7
Molecular Weight764.32 g/mol
Exact Mass763.30
IUPAC Name4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
SMILESCOCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)[C@H]2CCc3ccccc32)C1
InChIInChI=1S/C44H46ClN3O7/c1-54-26-39(46-43(53)55-25-38-34-13-6-4-11-32(34)33-12-5-7-14-35(33)38)41(51)47-44(24-28-15-18-30(45)19-16-28)21-8-22-48(27-44)42(52)37(23-40(49)50)36-20-17-29-9-2-3-10-31(29)36/h2-7,9-16,18-19,36-39H,8,17,20-27H2,1H3,(H,46,53)(H,47,51)(H,49,50)/t36-,37?,39?,44?/m0/s1
InChIKeyLQIOAXFDMBTMBW-ONLBVFIZSA-N
XLogP6.73
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.32
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
CID 175165830
2-[1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexyl]acetic acid
CID 165459469
4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146584193
(3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146584189
4-[3-[[2-[(2-amino-4-fluorobutanoyl)amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146583917
tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
CID 146584431
[1-[[1-[[1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate
CID 175154484
[1-[[1-[[(3R)-1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate
CID 175154483
(2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
CID 146584700
cycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate
CID 146630322
4-[(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid
CID 146584389
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid (CID 146584346) is 4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid is COCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)[C@H]2CCc3ccccc32)C1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
The InChIKey is LQIOAXFDMBTMBW-ONLBVFIZSA-N. The full InChI is InChI=1S/C44H46ClN3O7/c1-54-26-39(46-43(53)55-25-38-34-13-6-4-11-32(34)33-12-5-7-14-35(33)38)41(51)47-44(24-28-15-18-30(45)19-16-28)21-8-22-48(27-44)42(52)37(23-40(49)50)36-20-17-29-9-2-3-10-31(29)36/h2-7,9-16,18-19,36-39H,8,17,20-27H2,1H3,(H,46,53)(H,47,51)(H,49,50)/t36-,37?,39?,44?/m0/s1.
What are the key properties of 4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid has a molecular weight of 764.32 g/mol, XLogP of 6.73, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 146584346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).