methyl N-[1-[[1-[6-[4-(3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate

C34H34N6O3 — CID 123492665

IUPACmethyl N-[1-[[1-[6-[4-(3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C)C(=O)NC1(c2nc3ccc(-c4ccc(-c5ccc6c(c5)CCCc5[nH]cnc5-6)cc4)cc3[nH]2)CCC1
InChIInChI=1S/C34H34N6O3/c1-20(37-33(42)43-2)31(41)40-34(15-4-16-34)32-38-27-14-12-24(18-29(27)39-32)22-9-7-21(8-10-22)23-11-13-26-25(17-23)5-3-6-28-30(26)36-19-35-28/h7-14,17-20H,3-6,15-16H2,1-2H3,(H,35,36)(H,37,42)(H,38,39)(H,40,41)
InChIKeyIFWMTHFBXUCFFO-UHFFFAOYSA-N
MW574.69 g/mol
LogP6.02
Rot. Bonds6

About methyl N-[1-[[1-[6-[4-(3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate

methyl N-[1-[[1-[6-[4-(3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 123492665) has the molecular formula C34H34N6O3 and a molecular weight of 574.69 g/mol. Its IUPAC name is methyl N-[1-[[1-[6-[4-(3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[1-[6-[4-(3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID123492665
Molecular FormulaC34H34N6O3
Molecular Weight574.69 g/mol
Exact Mass574.27
IUPAC Namemethyl N-[1-[[1-[6-[4-(3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C)C(=O)NC1(c2nc3ccc(-c4ccc(-c5ccc6c(c5)CCCc5[nH]cnc5-6)cc4)cc3[nH]2)CCC1
InChIInChI=1S/C34H34N6O3/c1-20(37-33(42)43-2)31(41)40-34(15-4-16-34)32-38-27-14-12-24(18-29(27)39-32)22-9-7-21(8-10-22)23-11-13-26-25(17-23)5-3-6-28-30(26)36-19-35-28/h7-14,17-20H,3-6,15-16H2,1-2H3,(H,35,36)(H,37,42)(H,38,39)(H,40,41)
InChIKeyIFWMTHFBXUCFFO-UHFFFAOYSA-N
XLogP6.02
TPSA124.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze methyl N-[1-[[1-[6-[4-(3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71515513
methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71283052
tert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate
CID 123288949
tert-butyl N-[1-[6-[4-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate
CID 144540926
2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 71283228
methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71516040
methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71283786
methyl N-[(2S)-1-[(2S)-2-[12-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46892764
tert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate
CID 123242609
tert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123359594
methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71282861
tert-butyl (2S)-2-[7-[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 71283361

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[1-[6-[4-(3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[[1-[6-[4-(3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate (CID 123492665) is methyl N-[1-[[1-[6-[4-(3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[1-[6-[4-(3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[[1-[6-[4-(3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate is COC(=O)NC(C)C(=O)NC1(c2nc3ccc(-c4ccc(-c5ccc6c(c5)CCCc5[nH]cnc5-6)cc4)cc3[nH]2)CCC1.
What is the InChIKey of methyl N-[1-[[1-[6-[4-(3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is IFWMTHFBXUCFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O3/c1-20(37-33(42)43-2)31(41)40-34(15-4-16-34)32-38-27-14-12-24(18-29(27)39-32)22-9-7-21(8-10-22)23-11-13-26-25(17-23)5-3-6-28-30(26)36-19-35-28/h7-14,17-20H,3-6,15-16H2,1-2H3,(H,35,36)(H,37,42)(H,38,39)(H,40,41).
What are the key properties of methyl N-[1-[[1-[6-[4-(3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate?
methyl N-[1-[[1-[6-[4-(3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 574.69 g/mol, XLogP of 6.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[1-[6-[4-(3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123492665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).