tert-butyl N-[[4-[[(2S)-1-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluoroanilino]-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

C38H46FN7O5 — CID 144813577

IUPACtert-butyl N-[[4-[[(2S)-1-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluoroanilino]-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc4c(c3)NC(=O)CC4)cc2)C(=O)Nc2ccc(/C(N)=N/N)c(F)c2)CC1
InChIInChI=1S/C38H46FN7O5/c1-38(2,3)51-37(50)42-21-23-6-10-26(11-7-23)35(48)45-32(36(49)43-28-15-16-29(30(39)20-28)34(40)46-41)18-22-4-8-24(9-5-22)27-13-12-25-14-17-33(47)44-31(25)19-27/h4-5,8-9,12-13,15-16,19-20,23,26,32H,6-7,10-11,14,17-18,21,41H2,1-3H3,(H2,40,46)(H,42,50)(H,43,49)(H,44,47)(H,45,48)/t23?,26?,32-/m0/s1
InChIKeyNFIMGTVKYKZDHB-LGISWJOYSA-N
MW699.83 g/mol
LogP4.95
Rot. Bonds10

About tert-butyl N-[[4-[[(2S)-1-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluoroanilino]-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-1-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluoroanilino]-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 144813577) has the molecular formula C38H46FN7O5 and a molecular weight of 699.83 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluoroanilino]-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S)-1-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluoroanilino]-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID144813577
Molecular FormulaC38H46FN7O5
Molecular Weight699.83 g/mol
Exact Mass699.35
IUPAC Nametert-butyl N-[[4-[[(2S)-1-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluoroanilino]-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc4c(c3)NC(=O)CC4)cc2)C(=O)Nc2ccc(/C(N)=N/N)c(F)c2)CC1
InChIInChI=1S/C38H46FN7O5/c1-38(2,3)51-37(50)42-21-23-6-10-26(11-7-23)35(48)45-32(36(49)43-28-15-16-29(30(39)20-28)34(40)46-41)18-22-4-8-24(9-5-22)27-13-12-25-14-17-33(47)44-31(25)19-27/h4-5,8-9,12-13,15-16,19-20,23,26,32H,6-7,10-11,14,17-18,21,41H2,1-3H3,(H2,40,46)(H,42,50)(H,43,49)(H,44,47)(H,45,48)/t23?,26?,32-/m0/s1
InChIKeyNFIMGTVKYKZDHB-LGISWJOYSA-N
XLogP4.95
TPSA190.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.83
LogP ≤ 54.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[[(2S)-1-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluoroanilino]-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[[(2S)-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122579630
4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid
CID 122528276
4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123225133
4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123232054
tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 10768699
4-[[2-fluoro-5-[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]piperidine-1-carboxylic acid
CID 122459841
tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate
CID 122552217
tert-butyl N-[[4-[[(2S)-3-(4-bromophenyl)-1-oxo-1-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122579620
tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123310507
4-[2-fluoro-4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methylbenzoic acid
CID 122528249
tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123362683
tert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123283139

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-1-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluoroanilino]-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2S)-1-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluoroanilino]-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (CID 144813577) is tert-butyl N-[[4-[[(2S)-1-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluoroanilino]-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2S)-1-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluoroanilino]-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2S)-1-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluoroanilino]-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc4c(c3)NC(=O)CC4)cc2)C(=O)Nc2ccc(/C(N)=N/N)c(F)c2)CC1.
What is the InChIKey of tert-butyl N-[[4-[[(2S)-1-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluoroanilino]-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is NFIMGTVKYKZDHB-LGISWJOYSA-N. The full InChI is InChI=1S/C38H46FN7O5/c1-38(2,3)51-37(50)42-21-23-6-10-26(11-7-23)35(48)45-32(36(49)43-28-15-16-29(30(39)20-28)34(40)46-41)18-22-4-8-24(9-5-22)27-13-12-25-14-17-33(47)44-31(25)19-27/h4-5,8-9,12-13,15-16,19-20,23,26,32H,6-7,10-11,14,17-18,21,41H2,1-3H3,(H2,40,46)(H,42,50)(H,43,49)(H,44,47)(H,45,48)/t23?,26?,32-/m0/s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-1-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluoroanilino]-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(2S)-1-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluoroanilino]-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 699.83 g/mol, XLogP of 4.95, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S)-1-[4-[(Z)-C-aminocarbonohydrazonoyl]-3-fluoroanilino]-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 144813577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).