tert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate

C37H48N4O5 — CID 123828352

IUPACtert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate
SMILESCN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCN(C)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H48N4O5/c1-37(2,3)46-35(43)29-17-19-30(20-18-29)39(4)23-11-16-34(42)40(5)26-27-41-24-21-31(22-25-41)45-36(44)38-33-15-10-9-14-32(33)28-12-7-6-8-13-28/h6-10,12-15,17-20,31H,11,16,21-27H2,1-5H3,(H,38,44)
InChIKeyNOJCCTQONRCUHA-UHFFFAOYSA-N
MW628.81 g/mol
LogP6.70
Rot. Bonds12

About tert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate

tert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate (PubChem CID 123828352) has the molecular formula C37H48N4O5 and a molecular weight of 628.81 g/mol. Its IUPAC name is tert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate
PubChem CID123828352
Molecular FormulaC37H48N4O5
Molecular Weight628.81 g/mol
Exact Mass628.36
IUPAC Nametert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate
SMILESCN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCN(C)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H48N4O5/c1-37(2,3)46-35(43)29-17-19-30(20-18-29)39(4)23-11-16-34(42)40(5)26-27-41-24-21-31(22-25-41)45-36(44)38-33-15-10-9-14-32(33)28-12-7-6-8-13-28/h6-10,12-15,17-20,31H,11,16,21-27H2,1-5H3,(H,38,44)
InChIKeyNOJCCTQONRCUHA-UHFFFAOYSA-N
XLogP6.70
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride
CID 66671725
tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate
CID 123966372
4-[[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 66671694
[1-[2-[methyl-[6-[4-(piperazine-1-carbonyl)anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66671480
4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid
CID 66671692
2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid
CID 66671528
[2-benzyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]carbamic acid
CID 66671464
[1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66803828
[1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66803770
[1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66671473
[1-[3-(4-ethyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 126602539
[1-[2-[6-[3-(dipropylcarbamoyl)piperidin-1-yl]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 72788735

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate (CID 123828352) is tert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCN(C)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate?
The InChIKey is NOJCCTQONRCUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O5/c1-37(2,3)46-35(43)29-17-19-30(20-18-29)39(4)23-11-16-34(42)40(5)26-27-41-24-21-31(22-25-41)45-36(44)38-33-15-10-9-14-32(33)28-12-7-6-8-13-28/h6-10,12-15,17-20,31H,11,16,21-27H2,1-5H3,(H,38,44).
What are the key properties of tert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate?
tert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate has a molecular weight of 628.81 g/mol, XLogP of 6.70, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methyl-[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-4-oxobutyl]amino]benzoate is sourced from PubChem (CID 123828352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).