tert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate

C37H53ClN6O7 — CID 91386519

IUPACtert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCCc1ccc(N(C(=O)NOC(C)(C)C)C(=O)N(CC)CC2(C(=O)NCc3ccccc3Cl)CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C37H53ClN6O7/c1-9-26-15-17-28(18-16-26)44(32(47)41-51-36(6,7)8)34(49)42(10-2)25-37(31(46)39-23-27-13-11-12-14-29(27)38)19-21-43(22-20-37)30(45)24-40-33(48)50-35(3,4)5/h11-18H,9-10,19-25H2,1-8H3,(H,39,46)(H,40,48)(H,41,47)
InChIKeyCRYNBBVTIUMVHP-UHFFFAOYSA-N
MW729.32 g/mol
LogP6.04
Rot. Bonds11

About tert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 91386519) has the molecular formula C37H53ClN6O7 and a molecular weight of 729.32 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID91386519
Molecular FormulaC37H53ClN6O7
Molecular Weight729.32 g/mol
Exact Mass728.37
IUPAC Nametert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCCc1ccc(N(C(=O)NOC(C)(C)C)C(=O)N(CC)CC2(C(=O)NCc3ccccc3Cl)CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C37H53ClN6O7/c1-9-26-15-17-28(18-16-26)44(32(47)41-51-36(6,7)8)34(49)42(10-2)25-37(31(46)39-23-27-13-11-12-14-29(27)38)19-21-43(22-20-37)30(45)24-40-33(48)50-35(3,4)5/h11-18H,9-10,19-25H2,1-8H3,(H,39,46)(H,40,48)(H,41,47)
InChIKeyCRYNBBVTIUMVHP-UHFFFAOYSA-N
XLogP6.04
TPSA149.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.32
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate
CID 91330609
tert-butyl N-[2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916056
tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 59778424
2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate
CID 59778578
1-[3-amino-2-(4-ethylphenyl)-3-oxopropyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide
CID 140526672
tert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916790
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
4-benzyl-N-[(2-chlorophenyl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 23600629
tert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 59778463
[4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 59778503
[1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 25024829
tert-butyl N-[2-[4-(2-chloroanilino)piperidin-1-yl]-2-oxoethyl]carbamate
CID 66591390

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate (CID 91386519) is tert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate is CCc1ccc(N(C(=O)NOC(C)(C)C)C(=O)N(CC)CC2(C(=O)NCc3ccccc3Cl)CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is CRYNBBVTIUMVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53ClN6O7/c1-9-26-15-17-28(18-16-26)44(32(47)41-51-36(6,7)8)34(49)42(10-2)25-37(31(46)39-23-27-13-11-12-14-29(27)38)19-21-43(22-20-37)30(45)24-40-33(48)50-35(3,4)5/h11-18H,9-10,19-25H2,1-8H3,(H,39,46)(H,40,48)(H,41,47).
What are the key properties of tert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 729.32 g/mol, XLogP of 6.04, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 91386519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).