tert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate

C35H47ClN4O6S — CID 86622849

IUPACtert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)CCCCl)cc3n2C1
InChIInChI=1S/C35H47ClN4O6S/c1-35(2,3)46-34(42)37-18-19-39(4)26-22-40-29-21-25(33(41)38-47(43,44)20-10-17-36)15-16-27(29)31(24-11-6-5-7-12-24)32(40)28-13-8-9-14-30(28)45-23-26/h8-9,13-16,21,24,26H,5-7,10-12,17-20,22-23H2,1-4H3,(H,37,42)(H,38,41)/t26-/m1/s1
InChIKeyQFHCCMCTGWYMIH-AREMUKBSSA-N
MW687.30 g/mol
LogP6.26
Rot. Bonds10

About tert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate

tert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate (PubChem CID 86622849) has the molecular formula C35H47ClN4O6S and a molecular weight of 687.30 g/mol. Its IUPAC name is tert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate
PubChem CID86622849
Molecular FormulaC35H47ClN4O6S
Molecular Weight687.30 g/mol
Exact Mass686.29
IUPAC Nametert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)CCCCl)cc3n2C1
InChIInChI=1S/C35H47ClN4O6S/c1-35(2,3)46-34(42)37-18-19-39(4)26-22-40-29-21-25(33(41)38-47(43,44)20-10-17-36)15-16-27(29)31(24-11-6-5-7-12-24)32(40)28-13-8-9-14-30(28)45-23-26/h8-9,13-16,21,24,26H,5-7,10-12,17-20,22-23H2,1-4H3,(H,37,42)(H,38,41)/t26-/m1/s1
InChIKeyQFHCCMCTGWYMIH-AREMUKBSSA-N
XLogP6.26
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.30
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10R)-10-[2-aminoethyl(methyl)amino]-N-(3-chloropropylsulfonyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide
CID 66673929
tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate
CID 67345394
methyl (10R)-19-cyclohexyl-10-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 66674302
19-cyclohexyl-10-[methyl-[2-(methylamino)ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 50994521
(10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 67344814
19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 50994448
methyl (10S)-19-cyclohexyl-10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 66674899
methyl 19-cyclohexyl-10-[2-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]ethyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 67343754
methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 50994751
tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate
CID 123730746
methyl 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 68507210
[1-[[(10R)-19-cyclohexyl-15-[[2,2-dimethoxyethyl(methyl)sulfamoyl]carbamoyl]-5-(pyridin-2-ylmethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-methylamino]-4,4-dimethylpentan-3-yl]carbamic acid
CID 67344795

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate (CID 86622849) is tert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate is CN(CCNC(=O)OC(C)(C)C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)CCCCl)cc3n2C1.
What is the InChIKey of tert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate?
The InChIKey is QFHCCMCTGWYMIH-AREMUKBSSA-N. The full InChI is InChI=1S/C35H47ClN4O6S/c1-35(2,3)46-34(42)37-18-19-39(4)26-22-40-29-21-25(33(41)38-47(43,44)20-10-17-36)15-16-27(29)31(24-11-6-5-7-12-24)32(40)28-13-8-9-14-30(28)45-23-26/h8-9,13-16,21,24,26H,5-7,10-12,17-20,22-23H2,1-4H3,(H,37,42)(H,38,41)/t26-/m1/s1.
What are the key properties of tert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate?
tert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate has a molecular weight of 687.30 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate is sourced from PubChem (CID 86622849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).