tert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate

C44H66F2N6O4 — CID 139511757

IUPACtert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC[C@@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1CN(CCCCNC1CCOCC1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C44H66F2N6O4/c1-43(2,3)56-42(54)52-28-27-50(26-18-38(33-11-5-4-6-12-33)49-41(53)35-16-21-44(45,46)22-17-35)31-37(52)32-51(25-8-7-23-47-36-19-29-55-30-20-36)39-15-9-13-34-14-10-24-48-40(34)39/h4-6,10-12,14,24,35-39,47H,7-9,13,15-23,25-32H2,1-3H3,(H,49,53)/t37?,38-,39+/m1/s1
InChIKeyMZPXUPSHHRCRBX-UTIJYACASA-N
MW781.05 g/mol
LogP7.30
Rot. Bonds15

About tert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate

tert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate (PubChem CID 139511757) has the molecular formula C44H66F2N6O4 and a molecular weight of 781.05 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate
PubChem CID139511757
Molecular FormulaC44H66F2N6O4
Molecular Weight781.05 g/mol
Exact Mass780.51
IUPAC Nametert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC[C@@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1CN(CCCCNC1CCOCC1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C44H66F2N6O4/c1-43(2,3)56-42(54)52-28-27-50(26-18-38(33-11-5-4-6-12-33)49-41(53)35-16-21-44(45,46)22-17-35)31-37(52)32-51(25-8-7-23-47-36-19-29-55-30-20-36)39-15-9-13-34-14-10-24-48-40(34)39/h4-6,10-12,14,24,35-39,47H,7-9,13,15-23,25-32H2,1-3H3,(H,49,53)/t37?,38-,39+/m1/s1
InChIKeyMZPXUPSHHRCRBX-UTIJYACASA-N
XLogP7.30
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.05
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
CID 170233690
tert-butyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(2-phenylethyl)piperazine-1-carboxylate
CID 170233875
N-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 139511908
N-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 139511871
tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155767293
tert-butyl (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142416818
(3S)-5-[(1R,2R,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3R)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3S)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one
CID 158304364
tert-butyl N-[3-[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]carbamate
CID 141069479
tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155767286
benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate
CID 59176433
(3R)-5-[(1R,2S,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one
CID 161177096
3-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 135313956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate (CID 139511757) is tert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC[C@@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1CN(CCCCNC1CCOCC1)[C@H]1CCCc2cccnc21.
What is the InChIKey of tert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate?
The InChIKey is MZPXUPSHHRCRBX-UTIJYACASA-N. The full InChI is InChI=1S/C44H66F2N6O4/c1-43(2,3)56-42(54)52-28-27-50(26-18-38(33-11-5-4-6-12-33)49-41(53)35-16-21-44(45,46)22-17-35)31-37(52)32-51(25-8-7-23-47-36-19-29-55-30-20-36)39-15-9-13-34-14-10-24-48-40(34)39/h4-6,10-12,14,24,35-39,47H,7-9,13,15-23,25-32H2,1-3H3,(H,49,53)/t37?,38-,39+/m1/s1.
What are the key properties of tert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate?
tert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate has a molecular weight of 781.05 g/mol, XLogP of 7.30, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 139511757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).