tert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

C44H58N10O5 — CID 123878786

IUPACtert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCc1nc(C(=O)NC2CCC(N(C)C)CC2)ccc1-c1ccc(CC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C44H58N10O5/c1-27-36(23-24-37(46-27)41(56)47-34-19-21-35(22-20-34)54(5)6)30-11-7-28(8-12-30)25-38(42(57)48-33-17-15-31(16-18-33)39-50-52-53-51-39)49-40(55)32-13-9-29(10-14-32)26-45-43(58)59-44(2,3)4/h7-8,11-12,15-18,23-24,29,32,34-35,38H,9-10,13-14,19-22,25-26H2,1-6H3,(H,45,58)(H,47,56)(H,48,57)(H,49,55)(H,50,51,52,53)
InChIKeyZZNAATZIWNIKFI-UHFFFAOYSA-N
MW807.01 g/mol
LogP5.84
Rot. Bonds13

About tert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 123878786) has the molecular formula C44H58N10O5 and a molecular weight of 807.01 g/mol. Its IUPAC name is tert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID123878786
Molecular FormulaC44H58N10O5
Molecular Weight807.01 g/mol
Exact Mass806.46
IUPAC Nametert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCc1nc(C(=O)NC2CCC(N(C)C)CC2)ccc1-c1ccc(CC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C44H58N10O5/c1-27-36(23-24-37(46-27)41(56)47-34-19-21-35(22-20-34)54(5)6)30-11-7-28(8-12-30)25-38(42(57)48-33-17-15-31(16-18-33)39-50-52-53-51-39)49-40(55)32-13-9-29(10-14-32)26-45-43(58)59-44(2,3)4/h7-8,11-12,15-18,23-24,29,32,34-35,38H,9-10,13-14,19-22,25-26H2,1-6H3,(H,45,58)(H,47,56)(H,48,57)(H,49,55)(H,50,51,52,53)
InChIKeyZZNAATZIWNIKFI-UHFFFAOYSA-N
XLogP5.84
TPSA196.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.01
LogP ≤ 55.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 131750065
(2R,4R)-2-methyl-4-[[6-methyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 122441544
tert-butyl N-[[4-[[3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123486874
tert-butyl N-[[4-[[3-[4-[5-[(4-hydroxycyclohexyl)carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123527034
[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
CID 122528236
4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123232054
tert-butyl 4-[[2-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123496188
3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid
CID 122528190
4-[[3-chloro-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122528100
3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123837744
tert-butyl 4-[[2-fluoro-3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123610404
tert-butyl 3-[[4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]pyrrolidine-1-carboxylate
CID 122552230

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (CID 123878786) is tert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is Cc1nc(C(=O)NC2CCC(N(C)C)CC2)ccc1-c1ccc(CC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.
What is the InChIKey of tert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is ZZNAATZIWNIKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N10O5/c1-27-36(23-24-37(46-27)41(56)47-34-19-21-35(22-20-34)54(5)6)30-11-7-28(8-12-30)25-38(42(57)48-33-17-15-31(16-18-33)39-50-52-53-51-39)49-40(55)32-13-9-29(10-14-32)26-45-43(58)59-44(2,3)4/h7-8,11-12,15-18,23-24,29,32,34-35,38H,9-10,13-14,19-22,25-26H2,1-6H3,(H,45,58)(H,47,56)(H,48,57)(H,49,55)(H,50,51,52,53).
What are the key properties of tert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 807.01 g/mol, XLogP of 5.84, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 123878786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).