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

C43H58N10O5 — CID 123826517

IUPACtert-butyl N-[[4-[[3-[4-[6-[3-(diethylamino)propylcarbamoyl]-4-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCCN(CC)CCCNC(=O)c1cc(C)c(-c2ccc(CC(NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)cn1
InChIInChI=1S/C43H58N10O5/c1-7-53(8-2)23-9-22-44-40(55)36-24-28(3)35(27-45-36)31-14-10-29(11-15-31)25-37(41(56)47-34-20-18-32(19-21-34)38-49-51-52-50-38)48-39(54)33-16-12-30(13-17-33)26-46-42(57)58-43(4,5)6/h10-11,14-15,18-21,24,27,30,33,37H,7-9,12-13,16-17,22-23,25-26H2,1-6H3,(H,44,55)(H,46,57)(H,47,56)(H,48,54)(H,49,50,51,52)
InChIKeyAXHMHILCSCQOIO-UHFFFAOYSA-N
MW795.00 g/mol
LogP5.70
Rot. Bonds17

About tert-butyl N-[[4-[[3-[4-[6-[3-(diethylamino)propylcarbamoyl]-4-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-[3-(diethylamino)propylcarbamoyl]-4-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 123826517) has the molecular formula C43H58N10O5 and a molecular weight of 795.00 g/mol. Its IUPAC name is tert-butyl N-[[4-[[3-[4-[6-[3-(diethylamino)propylcarbamoyl]-4-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-[3-(diethylamino)propylcarbamoyl]-4-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID123826517
Molecular FormulaC43H58N10O5
Molecular Weight795.00 g/mol
Exact Mass794.46
IUPAC Nametert-butyl N-[[4-[[3-[4-[6-[3-(diethylamino)propylcarbamoyl]-4-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCCN(CC)CCCNC(=O)c1cc(C)c(-c2ccc(CC(NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)cn1
InChIInChI=1S/C43H58N10O5/c1-7-53(8-2)23-9-22-44-40(55)36-24-28(3)35(27-45-36)31-14-10-29(11-15-31)25-37(41(56)47-34-20-18-32(19-21-34)38-49-51-52-50-38)48-39(54)33-16-12-30(13-17-33)26-46-42(57)58-43(4,5)6/h10-11,14-15,18-21,24,27,30,33,37H,7-9,12-13,16-17,22-23,25-26H2,1-6H3,(H,44,55)(H,46,57)(H,47,56)(H,48,54)(H,49,50,51,52)
InChIKeyAXHMHILCSCQOIO-UHFFFAOYSA-N
XLogP5.70
TPSA196.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.00
LogP ≤ 55.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[[3-[4-[6-[3-(diethylamino)propylcarbamoyl]-4-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-[3-(diethylamino)propylcarbamoyl]-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 131750055
[4-[[(2S)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528457
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
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 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
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
3-[2-methyl-5-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 122484244
4-[2-fluoro-4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methylbenzoic acid
CID 122528249
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide
CID 122528217
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
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
tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123310507

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[3-[4-[6-[3-(diethylamino)propylcarbamoyl]-4-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-[3-(diethylamino)propylcarbamoyl]-4-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (CID 123826517) is tert-butyl N-[[4-[[3-[4-[6-[3-(diethylamino)propylcarbamoyl]-4-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-[3-(diethylamino)propylcarbamoyl]-4-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-[3-(diethylamino)propylcarbamoyl]-4-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is CCN(CC)CCCNC(=O)c1cc(C)c(-c2ccc(CC(NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)cn1.
What is the InChIKey of tert-butyl N-[[4-[[3-[4-[6-[3-(diethylamino)propylcarbamoyl]-4-methyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is AXHMHILCSCQOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N10O5/c1-7-53(8-2)23-9-22-44-40(55)36-24-28(3)35(27-45-36)31-14-10-29(11-15-31)25-37(41(56)47-34-20-18-32(19-21-34)38-49-51-52-50-38)48-39(54)33-16-12-30(13-17-33)26-46-42(57)58-43(4,5)6/h10-11,14-15,18-21,24,27,30,33,37H,7-9,12-13,16-17,22-23,25-26H2,1-6H3,(H,44,55)(H,46,57)(H,47,56)(H,48,54)(H,49,50,51,52).
What are the key properties of tert-butyl N-[[4-[[3-[4-[6-[3-(diethylamino)propylcarbamoyl]-4-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-[3-(diethylamino)propylcarbamoyl]-4-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 795.00 g/mol, XLogP of 5.70, 17 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-[3-(diethylamino)propylcarbamoyl]-4-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 123826517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).