benzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate

C37H52FN5O6 — CID 154618272

IUPACbenzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate
SMILESC[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C37H52FN5O6/c1-25(31(40-36(47)49-37(2,3)4)34(45)43-21-19-42(5)20-22-43)28-17-18-30(29(38)23-28)39-33(44)32(27-15-11-6-7-12-16-27)41-35(46)48-24-26-13-9-8-10-14-26/h8-10,13-14,17-18,23,25,27,31-32H,6-7,11-12,15-16,19-22,24H2,1-5H3,(H,39,44)(H,40,47)(H,41,46)/t25-,31+,32-/m0/s1
InChIKeyYULSBZSTCAGNHJ-FXZLDBAYSA-N
MW681.85 g/mol
LogP5.80
Rot. Bonds10

About benzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate

benzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate (PubChem CID 154618272) has the molecular formula C37H52FN5O6 and a molecular weight of 681.85 g/mol. Its IUPAC name is benzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate
PubChem CID154618272
Molecular FormulaC37H52FN5O6
Molecular Weight681.85 g/mol
Exact Mass681.39
IUPAC Namebenzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate
SMILESC[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C37H52FN5O6/c1-25(31(40-36(47)49-37(2,3)4)34(45)43-21-19-42(5)20-22-43)28-17-18-30(29(38)23-28)39-33(44)32(27-15-11-6-7-12-16-27)41-35(46)48-24-26-13-9-8-10-14-26/h8-10,13-14,17-18,23,25,27,31-32H,6-7,11-12,15-16,19-22,24H2,1-5H3,(H,39,44)(H,40,47)(H,41,46)/t25-,31+,32-/m0/s1
InChIKeyYULSBZSTCAGNHJ-FXZLDBAYSA-N
XLogP5.80
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.85
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]carbamate
CID 155047026
tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate
CID 155024937
N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154618258
N-[3-[4-[[2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide
CID 155024898
tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate
CID 154618377
N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide
CID 155025003
N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024967
N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155036062
(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide
CID 162691426
N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide
CID 155024626
N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155024878
N-[1-cyclohexyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]furo[3,2-c]pyridine-3-carboxamide
CID 155024825

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate (CID 154618272) is benzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate is C[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C)CC1.
What is the InChIKey of benzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate?
The InChIKey is YULSBZSTCAGNHJ-FXZLDBAYSA-N. The full InChI is InChI=1S/C37H52FN5O6/c1-25(31(40-36(47)49-37(2,3)4)34(45)43-21-19-42(5)20-22-43)28-17-18-30(29(38)23-28)39-33(44)32(27-15-11-6-7-12-16-27)41-35(46)48-24-26-13-9-8-10-14-26/h8-10,13-14,17-18,23,25,27,31-32H,6-7,11-12,15-16,19-22,24H2,1-5H3,(H,39,44)(H,40,47)(H,41,46)/t25-,31+,32-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate?
benzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate has a molecular weight of 681.85 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 154618272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).