[[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid

C62H66F4N10O4 — CID 87646739

IUPAC[[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid
SMILESO=C(c1ncn([C@H]2CCCC[C@@H]2NN(C(=O)O)[C@H]2CCCC[C@@H]2n2cnc(C(=O)N3CCNC[C@H]3Cc3cc(F)cc(F)c3)c2-c2ccccc2)c1-c1ccccc1)N1CCN(Cc2ccccc2)C[C@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C62H66F4N10O4/c63-46-28-42(29-47(64)34-46)32-50-36-67-24-25-72(50)60(77)57-59(45-18-8-3-9-19-45)75(40-69-57)54-22-12-13-23-55(54)76(62(79)80)70-52-20-10-11-21-53(52)74-39-68-56(58(74)44-16-6-2-7-17-44)61(78)73-27-26-71(37-41-14-4-1-5-15-41)38-51(73)33-43-30-48(65)35-49(66)31-43/h1-9,14-19,28-31,34-35,39-40,50-55,67,70H,10-13,20-27,32-33,36-38H2,(H,79,80)/t50-,51-,52+,53+,54+,55+/m1/s1
InChIKeyNGMPBTUMLHRRRV-AKORWSSBSA-N
MW1091.27 g/mol
LogP10.35
Rot. Bonds15

About [[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid

[[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid (PubChem CID 87646739) has the molecular formula C62H66F4N10O4 and a molecular weight of 1091.27 g/mol. Its IUPAC name is [[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid
PubChem CID87646739
Molecular FormulaC62H66F4N10O4
Molecular Weight1091.27 g/mol
Exact Mass1090.52
IUPAC Name[[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid
SMILESO=C(c1ncn([C@H]2CCCC[C@@H]2NN(C(=O)O)[C@H]2CCCC[C@@H]2n2cnc(C(=O)N3CCNC[C@H]3Cc3cc(F)cc(F)c3)c2-c2ccccc2)c1-c1ccccc1)N1CCN(Cc2ccccc2)C[C@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C62H66F4N10O4/c63-46-28-42(29-47(64)34-46)32-50-36-67-24-25-72(50)60(77)57-59(45-18-8-3-9-19-45)75(40-69-57)54-22-12-13-23-55(54)76(62(79)80)70-52-20-10-11-21-53(52)74-39-68-56(58(74)44-16-6-2-7-17-44)61(78)73-27-26-71(37-41-14-4-1-5-15-41)38-51(73)33-43-30-48(65)35-49(66)31-43/h1-9,14-19,28-31,34-35,39-40,50-55,67,70H,10-13,20-27,32-33,36-38H2,(H,79,80)/t50-,51-,52+,53+,54+,55+/m1/s1
InChIKeyNGMPBTUMLHRRRV-AKORWSSBSA-N
XLogP10.35
TPSA144.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.27
LogP ≤ 510.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid?
The IUPAC name of [[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid (CID 87646739) is [[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid is O=C(c1ncn([C@H]2CCCC[C@@H]2NN(C(=O)O)[C@H]2CCCC[C@@H]2n2cnc(C(=O)N3CCNC[C@H]3Cc3cc(F)cc(F)c3)c2-c2ccccc2)c1-c1ccccc1)N1CCN(Cc2ccccc2)C[C@H]1Cc1cc(F)cc(F)c1.
What is the InChIKey of [[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid?
The InChIKey is NGMPBTUMLHRRRV-AKORWSSBSA-N. The full InChI is InChI=1S/C62H66F4N10O4/c63-46-28-42(29-47(64)34-46)32-50-36-67-24-25-72(50)60(77)57-59(45-18-8-3-9-19-45)75(40-69-57)54-22-12-13-23-55(54)76(62(79)80)70-52-20-10-11-21-53(52)74-39-68-56(58(74)44-16-6-2-7-17-44)61(78)73-27-26-71(37-41-14-4-1-5-15-41)38-51(73)33-43-30-48(65)35-49(66)31-43/h1-9,14-19,28-31,34-35,39-40,50-55,67,70H,10-13,20-27,32-33,36-38H2,(H,79,80)/t50-,51-,52+,53+,54+,55+/m1/s1.
What are the key properties of [[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid?
[[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid has a molecular weight of 1091.27 g/mol, XLogP of 10.35, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 87646739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).