tert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C66H96N6O9 — CID 158093102

IUPACtert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CN(CC(=O)NC(CCCc1ccccc1)CCCc1ccccc1)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CNCC(=O)NC(CCCc1ccccc1)CCCc1ccccc1
InChIInChI=1S/C33H47N3O4.C22H30N2O.C11H19NO4/c1-33(2,3)40-32(39)36-23-21-28(22-24-36)31(38)35(4)25-30(37)34-29(19-11-17-26-13-7-5-8-14-26)20-12-18-27-15-9-6-10-16-27;1-23-18-22(25)24-21(16-8-14-19-10-4-2-5-11-19)17-9-15-20-12-6-3-7-13-20;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h5-10,13-16,28-29H,11-12,17-25H2,1-4H3,(H,34,37);2-7,10-13,21,23H,8-9,14-18H2,1H3,(H,24,25);8H,4-7H2,1-3H3,(H,13,14)
InChIKeyFOIOATAVOFTNRW-UHFFFAOYSA-N
MW1117.53 g/mol
LogP11.08
Rot. Bonds24

About tert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

tert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 158093102) has the molecular formula C66H96N6O9 and a molecular weight of 1117.53 g/mol. Its IUPAC name is tert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID158093102
Molecular FormulaC66H96N6O9
Molecular Weight1117.53 g/mol
Exact Mass1116.72
IUPAC Nametert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CN(CC(=O)NC(CCCc1ccccc1)CCCc1ccccc1)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CNCC(=O)NC(CCCc1ccccc1)CCCc1ccccc1
InChIInChI=1S/C33H47N3O4.C22H30N2O.C11H19NO4/c1-33(2,3)40-32(39)36-23-21-28(22-24-36)31(38)35(4)25-30(37)34-29(19-11-17-26-13-7-5-8-14-26)20-12-18-27-15-9-6-10-16-27;1-23-18-22(25)24-21(16-8-14-19-10-4-2-5-11-19)17-9-15-20-12-6-3-7-13-20;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h5-10,13-16,28-29H,11-12,17-25H2,1-4H3,(H,34,37);2-7,10-13,21,23H,8-9,14-18H2,1H3,(H,24,25);8H,4-7H2,1-3H3,(H,13,14)
InChIKeyFOIOATAVOFTNRW-UHFFFAOYSA-N
XLogP11.08
TPSA186.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.53
LogP ≤ 511.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 161413603
tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 18727502
tert-butyl 4-[[2-(2-ethylanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate
CID 9378593
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-1-carboxylate
CID 55946757
tert-butyl 4-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 134059870
tert-butyl N-[[4-(1,7-diphenylheptan-4-ylcarbamoyl)cyclohexyl]methyl]carbamate
CID 59898570
tert-butyl 4-[2-(2-methoxyphenyl)ethyl-methylcarbamoyl]piperidine-1-carboxylate
CID 110626925
1-(2-methyl-5-phenylpentanoyl)piperidine-4-carboxylic acid
CID 120512247
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 48735739
tert-butyl 4-[phenyl(propan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 123747979
tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111198792

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of tert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 158093102) is tert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for tert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CN(CC(=O)NC(CCCc1ccccc1)CCCc1ccccc1)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CNCC(=O)NC(CCCc1ccccc1)CCCc1ccccc1.
What is the InChIKey of tert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is FOIOATAVOFTNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O4.C22H30N2O.C11H19NO4/c1-33(2,3)40-32(39)36-23-21-28(22-24-36)31(38)35(4)25-30(37)34-29(19-11-17-26-13-7-5-8-14-26)20-12-18-27-15-9-6-10-16-27;1-23-18-22(25)24-21(16-8-14-19-10-4-2-5-11-19)17-9-15-20-12-6-3-7-13-20;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h5-10,13-16,28-29H,11-12,17-25H2,1-4H3,(H,34,37);2-7,10-13,21,23H,8-9,14-18H2,1H3,(H,24,25);8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
tert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 1117.53 g/mol, XLogP of 11.08, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 158093102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).