tert-butyl 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate

C47H63N9O8S — CID 122459232

IUPACtert-butyl 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCc1cc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)C(C)C2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C47H63N9O8S/c1-29-25-38(65(61,62)53-37-23-24-56(30(2)26-37)45(60)64-47(6,7)8)21-22-39(29)33-13-9-31(10-14-33)27-40(43(58)49-36-19-17-34(18-20-36)41-51-54-55-52-41)50-42(57)35-15-11-32(12-16-35)28-48-44(59)63-46(3,4)5/h9-10,13-14,17-22,25,30,32,35,37,40,53H,11-12,15-16,23-24,26-28H2,1-8H3,(H,48,59)(H,49,58)(H,50,57)(H,51,52,54,55)/t30?,32?,35?,37?,40-/m0/s1
InChIKeyCUMPGPCMMRXGIV-ZQLCDOEJSA-N
MW914.14 g/mol
LogP6.91
Rot. Bonds13

About tert-butyl 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 122459232) has the molecular formula C47H63N9O8S and a molecular weight of 914.14 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID122459232
Molecular FormulaC47H63N9O8S
Molecular Weight914.14 g/mol
Exact Mass913.45
IUPAC Nametert-butyl 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCc1cc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)C(C)C2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C47H63N9O8S/c1-29-25-38(65(61,62)53-37-23-24-56(30(2)26-37)45(60)64-47(6,7)8)21-22-39(29)33-13-9-31(10-14-33)27-40(43(58)49-36-19-17-34(18-20-36)41-51-54-55-52-41)50-42(57)35-15-11-32(12-16-35)28-48-44(59)63-46(3,4)5/h9-10,13-14,17-22,25,30,32,35,37,40,53H,11-12,15-16,23-24,26-28H2,1-8H3,(H,48,59)(H,49,58)(H,50,57)(H,51,52,54,55)/t30?,32?,35?,37?,40-/m0/s1
InChIKeyCUMPGPCMMRXGIV-ZQLCDOEJSA-N
XLogP6.91
TPSA226.70 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.14
LogP ≤ 56.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate (CID 122459232) is tert-butyl 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate is Cc1cc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)C(C)C2)ccc1-c1ccc(C[C@H](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 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is CUMPGPCMMRXGIV-ZQLCDOEJSA-N. The full InChI is InChI=1S/C47H63N9O8S/c1-29-25-38(65(61,62)53-37-23-24-56(30(2)26-37)45(60)64-47(6,7)8)21-22-39(29)33-13-9-31(10-14-33)27-40(43(58)49-36-19-17-34(18-20-36)41-51-54-55-52-41)50-42(57)35-15-11-32(12-16-35)28-48-44(59)63-46(3,4)5/h9-10,13-14,17-22,25,30,32,35,37,40,53H,11-12,15-16,23-24,26-28H2,1-8H3,(H,48,59)(H,49,58)(H,50,57)(H,51,52,54,55)/t30?,32?,35?,37?,40-/m0/s1.
What are the key properties of tert-butyl 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 914.14 g/mol, XLogP of 6.91, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 122459232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).