tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate

C41H52N10O5 — CID 122441595

IUPACtert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCc1nc(C(=O)N[C@@H]2CCN(C)C2)ccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C41H52N10O5/c1-25-33(18-19-34(44-25)38(53)45-31-20-21-50(5)24-31)28-10-6-26(7-11-28)22-35(36(42)52)51(32-16-14-29(15-17-32)37-46-48-49-47-37)39(54)30-12-8-27(9-13-30)23-43-40(55)56-41(2,3)4/h6-7,10-11,14-19,27,30-31,35H,8-9,12-13,20-24H2,1-5H3,(H2,42,52)(H,43,55)(H,45,53)(H,46,47,48,49)/t27?,30?,31-,35+/m1/s1
InChIKeyUXXWRGMZGPCYJO-MJARFGJZSA-N
MW764.93 g/mol
LogP4.43
Rot. Bonds12

About tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122441595) has the molecular formula C41H52N10O5 and a molecular weight of 764.93 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID122441595
Molecular FormulaC41H52N10O5
Molecular Weight764.93 g/mol
Exact Mass764.41
IUPAC Nametert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCc1nc(C(=O)N[C@@H]2CCN(C)C2)ccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C41H52N10O5/c1-25-33(18-19-34(44-25)38(53)45-31-20-21-50(5)24-31)28-10-6-26(7-11-28)22-35(36(42)52)51(32-16-14-29(15-17-32)37-46-48-49-47-37)39(54)30-12-8-27(9-13-30)23-43-40(55)56-41(2,3)4/h6-7,10-11,14-19,27,30-31,35H,8-9,12-13,20-24H2,1-5H3,(H2,42,52)(H,43,55)(H,45,53)(H,46,47,48,49)/t27?,30?,31-,35+/m1/s1
InChIKeyUXXWRGMZGPCYJO-MJARFGJZSA-N
XLogP4.43
TPSA201.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.93
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122441539
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122553964
5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(2R,4R)-2-methylpiperidin-4-yl]pyridine-2-carboxamide;hydrochloride
CID 122441789
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate
CID 122441524
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122555050
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122555019
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(3-methyl-2-oxo-1H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122554968
5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(diethylamino)propyl]-6-methylpyridine-2-carboxamide;hydrochloride
CID 122441536
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122554193
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 122554254
(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-[[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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (CID 122441595) is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is Cc1nc(C(=O)N[C@@H]2CCN(C)C2)ccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.
What is the InChIKey of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is UXXWRGMZGPCYJO-MJARFGJZSA-N. The full InChI is InChI=1S/C41H52N10O5/c1-25-33(18-19-34(44-25)38(53)45-31-20-21-50(5)24-31)28-10-6-26(7-11-28)22-35(36(42)52)51(32-16-14-29(15-17-32)37-46-48-49-47-37)39(54)30-12-8-27(9-13-30)23-43-40(55)56-41(2,3)4/h6-7,10-11,14-19,27,30-31,35H,8-9,12-13,20-24H2,1-5H3,(H2,42,52)(H,43,55)(H,45,53)(H,46,47,48,49)/t27?,30?,31-,35+/m1/s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 764.93 g/mol, XLogP of 4.43, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122441595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).