ethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate

C43H57Cl2N5O7S — CID 54506659

IUPACethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCN(C(=O)NC2(Cc3cccs3)CCN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)CC1
InChIInChI=1S/C43H57Cl2N5O7S/c1-5-57-38(51)9-6-16-47-21-23-49(24-22-47)41(53)46-43(29-33-8-7-25-58-33)14-18-48(19-15-43)17-12-42(32-10-11-34(44)35(45)28-32)13-20-50(30-42)40(52)31-26-36(54-2)39(56-4)37(27-31)55-3/h7-8,10-11,25-28H,5-6,9,12-24,29-30H2,1-4H3,(H,46,53)/t42-/m0/s1
InChIKeyYGENZMWIANWDOX-WBCKFURZSA-N
MW858.93 g/mol
LogP7.00
Rot. Bonds16

About ethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate

ethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate (PubChem CID 54506659) has the molecular formula C43H57Cl2N5O7S and a molecular weight of 858.93 g/mol. Its IUPAC name is ethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate
PubChem CID54506659
Molecular FormulaC43H57Cl2N5O7S
Molecular Weight858.93 g/mol
Exact Mass857.34
IUPAC Nameethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCN(C(=O)NC2(Cc3cccs3)CCN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)CC1
InChIInChI=1S/C43H57Cl2N5O7S/c1-5-57-38(51)9-6-16-47-21-23-49(24-22-47)41(53)46-43(29-33-8-7-25-58-33)14-18-48(19-15-43)17-12-42(32-10-11-34(44)35(45)28-32)13-20-50(30-42)40(52)31-26-36(54-2)39(56-4)37(27-31)55-3/h7-8,10-11,25-28H,5-6,9,12-24,29-30H2,1-4H3,(H,46,53)/t42-/m0/s1
InChIKeyYGENZMWIANWDOX-WBCKFURZSA-N
XLogP7.00
TPSA113.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.93
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate with MolForge

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Related Compounds

3-[4-[[1-[2-[(3S)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]propanoic acid
CID 70204468
ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate
CID 70204443
1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 67647445
[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 45264696
1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 15435654
1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 18945099
[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 59942052
[(3S)-3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54554231
1-[2-[3-(3,4-dichlorophenyl)-1-(4-hydroxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 54402035
ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate
CID 54012319
[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18464856
4-[2-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]butanoic acid;hydrochloride
CID 70341593

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate (CID 54506659) is ethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate is CCOC(=O)CCCN1CCN(C(=O)NC2(Cc3cccs3)CCN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate?
The InChIKey is YGENZMWIANWDOX-WBCKFURZSA-N. The full InChI is InChI=1S/C43H57Cl2N5O7S/c1-5-57-38(51)9-6-16-47-21-23-49(24-22-47)41(53)46-43(29-33-8-7-25-58-33)14-18-48(19-15-43)17-12-42(32-10-11-34(44)35(45)28-32)13-20-50(30-42)40(52)31-26-36(54-2)39(56-4)37(27-31)55-3/h7-8,10-11,25-28H,5-6,9,12-24,29-30H2,1-4H3,(H,46,53)/t42-/m0/s1.
What are the key properties of ethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate?
ethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate has a molecular weight of 858.93 g/mol, XLogP of 7.00, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 54506659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).