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

C45H57N9O7 — CID 122552230

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)NC4CCN(C(=O)OC(C)(C)C)C4)cc3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C45H57N9O7/c1-44(2,3)60-42(58)46-26-29-9-13-33(14-10-29)40(56)49-37(41(57)47-35-21-19-32(20-22-35)38-50-52-53-51-38)25-28-7-11-30(12-8-28)31-15-17-34(18-16-31)39(55)48-36-23-24-54(27-36)43(59)61-45(4,5)6/h7-8,11-12,15-22,29,33,36-37H,9-10,13-14,23-27H2,1-6H3,(H,46,58)(H,47,57)(H,48,55)(H,49,56)(H,50,51,52,53)/t29?,33?,36?,37-/m0/s1
InChIKeyXVCBZKNQSKLWFA-AZFXGUOCSA-N
MW836.01 g/mol
LogP6.27
Rot. Bonds12

About 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

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 (PubChem CID 122552230) has the molecular formula C45H57N9O7 and a molecular weight of 836.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID122552230
Molecular FormulaC45H57N9O7
Molecular Weight836.01 g/mol
Exact Mass835.44
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)NC4CCN(C(=O)OC(C)(C)C)C4)cc3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C45H57N9O7/c1-44(2,3)60-42(58)46-26-29-9-13-33(14-10-29)40(56)49-37(41(57)47-35-21-19-32(20-22-35)38-50-52-53-51-38)25-28-7-11-30(12-8-28)31-15-17-34(18-16-31)39(55)48-36-23-24-54(27-36)43(59)61-45(4,5)6/h7-8,11-12,15-22,29,33,36-37H,9-10,13-14,23-27H2,1-6H3,(H,46,58)(H,47,57)(H,48,55)(H,49,56)(H,50,51,52,53)/t29?,33?,36?,37-/m0/s1
InChIKeyXVCBZKNQSKLWFA-AZFXGUOCSA-N
XLogP6.27
TPSA209.63 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.01
LogP ≤ 56.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)NC4CCN(C(=O)OC(C)(C)C)C4)cc3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is XVCBZKNQSKLWFA-AZFXGUOCSA-N. The full InChI is InChI=1S/C45H57N9O7/c1-44(2,3)60-42(58)46-26-29-9-13-33(14-10-29)40(56)49-37(41(57)47-35-21-19-32(20-22-35)38-50-52-53-51-38)25-28-7-11-30(12-8-28)31-15-17-34(18-16-31)39(55)48-36-23-24-54(27-36)43(59)61-45(4,5)6/h7-8,11-12,15-22,29,33,36-37H,9-10,13-14,23-27H2,1-6H3,(H,46,58)(H,47,57)(H,48,55)(H,49,56)(H,50,51,52,53)/t29?,33?,36?,37-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 836.01 g/mol, XLogP of 6.27, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122552230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).