cycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate

C34H46ClN3O5 — CID 146630322

IUPACcycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate
SMILESCOC[C@H](N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC2CCCCCC2)Cc2ccccc2)C1
InChIInChI=1S/C34H46ClN3O5/c1-42-23-30(36)32(40)37-34(22-26-14-16-28(35)17-15-26)18-9-19-38(24-34)33(41)27(20-25-10-5-4-6-11-25)21-31(39)43-29-12-7-2-3-8-13-29/h4-6,10-11,14-17,27,29-30H,2-3,7-9,12-13,18-24,36H2,1H3,(H,37,40)/t27-,30+,34-/m1/s1
InChIKeyVOWREFMWHMEZMI-YBNBJHIYSA-N
MW612.21 g/mol
LogP4.85
Rot. Bonds12

About cycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate

cycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate (PubChem CID 146630322) has the molecular formula C34H46ClN3O5 and a molecular weight of 612.21 g/mol. Its IUPAC name is cycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate.

Molecular Properties

Compound Namecycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate
PubChem CID146630322
Molecular FormulaC34H46ClN3O5
Molecular Weight612.21 g/mol
Exact Mass611.31
IUPAC Namecycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate
SMILESCOC[C@H](N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC2CCCCCC2)Cc2ccccc2)C1
InChIInChI=1S/C34H46ClN3O5/c1-42-23-30(36)32(40)37-34(22-26-14-16-28(35)17-15-26)18-9-19-38(24-34)33(41)27(20-25-10-5-4-6-11-25)21-31(39)43-29-12-7-2-3-8-13-29/h4-6,10-11,14-17,27,29-30H,2-3,7-9,12-13,18-24,36H2,1H3,(H,37,40)/t27-,30+,34-/m1/s1
InChIKeyVOWREFMWHMEZMI-YBNBJHIYSA-N
XLogP4.85
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.21
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid
CID 146584112
(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid
CID 146584115
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
[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
[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
4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid
CID 175154881
(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146584082
methyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate
CID 146630338
4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146583918

Frequently Asked Questions

What is the IUPAC name of cycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate?
The IUPAC name of cycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate (CID 146630322) is cycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate.
What is the SMILES notation for cycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate?
The canonical SMILES for cycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate is COC[C@H](N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC2CCCCCC2)Cc2ccccc2)C1.
What is the InChIKey of cycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate?
The InChIKey is VOWREFMWHMEZMI-YBNBJHIYSA-N. The full InChI is InChI=1S/C34H46ClN3O5/c1-42-23-30(36)32(40)37-34(22-26-14-16-28(35)17-15-26)18-9-19-38(24-34)33(41)27(20-25-10-5-4-6-11-25)21-31(39)43-29-12-7-2-3-8-13-29/h4-6,10-11,14-17,27,29-30H,2-3,7-9,12-13,18-24,36H2,1H3,(H,37,40)/t27-,30+,34-/m1/s1.
What are the key properties of cycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate?
cycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate has a molecular weight of 612.21 g/mol, XLogP of 4.85, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate is sourced from PubChem (CID 146630322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).