tert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide

C60H67Cl2N15O6 — CID 158648692

IUPACtert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCC[C@H](c2cccc(-n3cccn3)c2)C1)C(=O)CCc1cc(Cl)ccc1-n1cnnn1.C[C@H](NC(=O)[C@H]1C[C@@H](c2cccc(-n3cccn3)c2)CCN1C(=O)OC(C)(C)C)C(=O)CCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C32H37ClN8O4.C28H30ClN7O2/c1-21(29(42)12-9-24-17-25(33)10-11-27(24)41-20-34-37-38-41)36-30(43)28-19-23(13-16-39(28)31(44)45-32(2,3)4)22-7-5-8-26(18-22)40-15-6-14-35-40;1-19(27(37)12-9-22-16-24(29)10-11-26(22)36-18-30-33-34-36)32-28(38)23-7-2-5-20(15-23)21-6-3-8-25(17-21)35-14-4-13-31-35/h5-8,10-11,14-15,17-18,20-21,23,28H,9,12-13,16,19H2,1-4H3,(H,36,43);3-4,6,8,10-11,13-14,16-20,23H,2,5,7,9,12,15H2,1H3,(H,32,38)/t21-,23-,28+;19-,20-,23+/m00/s1
InChIKeyIBGZARFOTBURPL-SEAVHEJUSA-N
MW1165.20 g/mol
LogP9.17
Rot. Bonds18

About tert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide

tert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide (PubChem CID 158648692) has the molecular formula C60H67Cl2N15O6 and a molecular weight of 1165.20 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide
PubChem CID158648692
Molecular FormulaC60H67Cl2N15O6
Molecular Weight1165.20 g/mol
Exact Mass1163.48
IUPAC Nametert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCC[C@H](c2cccc(-n3cccn3)c2)C1)C(=O)CCc1cc(Cl)ccc1-n1cnnn1.C[C@H](NC(=O)[C@H]1C[C@@H](c2cccc(-n3cccn3)c2)CCN1C(=O)OC(C)(C)C)C(=O)CCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C32H37ClN8O4.C28H30ClN7O2/c1-21(29(42)12-9-24-17-25(33)10-11-27(24)41-20-34-37-38-41)36-30(43)28-19-23(13-16-39(28)31(44)45-32(2,3)4)22-7-5-8-26(18-22)40-15-6-14-35-40;1-19(27(37)12-9-22-16-24(29)10-11-26(22)36-18-30-33-34-36)32-28(38)23-7-2-5-20(15-23)21-6-3-8-25(17-21)35-14-4-13-31-35/h5-8,10-11,14-15,17-18,20-21,23,28H,9,12-13,16,19H2,1-4H3,(H,36,43);3-4,6,8,10-11,13-14,16-20,23H,2,5,7,9,12,15H2,1H3,(H,32,38)/t21-,23-,28+;19-,20-,23+/m00/s1
InChIKeyIBGZARFOTBURPL-SEAVHEJUSA-N
XLogP9.17
TPSA244.72 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.20
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze tert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of tert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide (CID 158648692) is tert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for tert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for tert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide is C[C@H](NC(=O)[C@@H]1CCC[C@H](c2cccc(-n3cccn3)c2)C1)C(=O)CCc1cc(Cl)ccc1-n1cnnn1.C[C@H](NC(=O)[C@H]1C[C@@H](c2cccc(-n3cccn3)c2)CCN1C(=O)OC(C)(C)C)C(=O)CCc1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of tert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide?
The InChIKey is IBGZARFOTBURPL-SEAVHEJUSA-N. The full InChI is InChI=1S/C32H37ClN8O4.C28H30ClN7O2/c1-21(29(42)12-9-24-17-25(33)10-11-27(24)41-20-34-37-38-41)36-30(43)28-19-23(13-16-39(28)31(44)45-32(2,3)4)22-7-5-8-26(18-22)40-15-6-14-35-40;1-19(27(37)12-9-22-16-24(29)10-11-26(22)36-18-30-33-34-36)32-28(38)23-7-2-5-20(15-23)21-6-3-8-25(17-21)35-14-4-13-31-35/h5-8,10-11,14-15,17-18,20-21,23,28H,9,12-13,16,19H2,1-4H3,(H,36,43);3-4,6,8,10-11,13-14,16-20,23H,2,5,7,9,12,15H2,1H3,(H,32,38)/t21-,23-,28+;19-,20-,23+/m00/s1.
What are the key properties of tert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide?
tert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide has a molecular weight of 1165.20 g/mol, XLogP of 9.17, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 158648692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).