tert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate

C41H46N4O6 — CID 138550447

IUPACtert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate
SMILESCc1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C41H46N4O6/c1-27-16-18-29(19-17-27)26-42-37(46)35-24-30-12-8-14-32(22-30)50-33-15-9-13-31(23-33)25-36(45-40(49)51-41(2,3)4)39(48)43-34(38(47)44-35)21-20-28-10-6-5-7-11-28/h5-19,22-23,34-36H,20-21,24-26H2,1-4H3,(H,42,46)(H,43,48)(H,44,47)(H,45,49)/t34-,35-,36-/m0/s1
InChIKeyKUMHDJZPMISBHG-KVBYWJEESA-N
MW690.84 g/mol
LogP5.70
Rot. Bonds7

About tert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate

tert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate (PubChem CID 138550447) has the molecular formula C41H46N4O6 and a molecular weight of 690.84 g/mol. Its IUPAC name is tert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate
PubChem CID138550447
Molecular FormulaC41H46N4O6
Molecular Weight690.84 g/mol
Exact Mass690.34
IUPAC Nametert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate
SMILESCc1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C41H46N4O6/c1-27-16-18-29(19-17-27)26-42-37(46)35-24-30-12-8-14-32(22-30)50-33-15-9-13-31(23-33)25-36(45-40(49)51-41(2,3)4)39(48)43-34(38(47)44-35)21-20-28-10-6-5-7-11-28/h5-19,22-23,34-36H,20-21,24-26H2,1-4H3,(H,42,46)(H,43,48)(H,44,47)(H,45,49)/t34-,35-,36-/m0/s1
InChIKeyKUMHDJZPMISBHG-KVBYWJEESA-N
XLogP5.70
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(10S,13S,16S)-10-[(4-methylphenyl)methylcarbamoyl]-12,15-dioxo-13-(2-phenylethyl)-2-oxa-11,14-diazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-16-yl]carbamate
CID 138550009
trifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate
CID 165378390
3-[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propylcarbamic acid
CID 68539085
benzyl 2-[[3-[[(9S,12S,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate
CID 10147470
benzyl 2-[[3-[[(9S,12R,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate
CID 135746229
(12S)-9-acetamido-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide
CID 165378376
tert-butyl N-[(2S)-1-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-6-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-1-oxohexan-2-yl]carbamate
CID 89226523
tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate
CID 10842848
benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 20810492
tert-butyl 2-[[(2S)-3-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-3-oxopropyl]amino]acetate
CID 89226314
1-methyl-4-(trifluoromethyl)benzene;(6R,12R,15S)-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 143947190
tert-butyl N-[3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate
CID 131739016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate?
The IUPAC name of tert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate (CID 138550447) is tert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate?
The canonical SMILES for tert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate is Cc1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCc3ccccc3)C(=O)N2)cc1.
What is the InChIKey of tert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate?
The InChIKey is KUMHDJZPMISBHG-KVBYWJEESA-N. The full InChI is InChI=1S/C41H46N4O6/c1-27-16-18-29(19-17-27)26-42-37(46)35-24-30-12-8-14-32(22-30)50-33-15-9-13-31(23-33)25-36(45-40(49)51-41(2,3)4)39(48)43-34(38(47)44-35)21-20-28-10-6-5-7-11-28/h5-19,22-23,34-36H,20-21,24-26H2,1-4H3,(H,42,46)(H,43,48)(H,44,47)(H,45,49)/t34-,35-,36-/m0/s1.
What are the key properties of tert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate?
tert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate has a molecular weight of 690.84 g/mol, XLogP of 5.70, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate is sourced from PubChem (CID 138550447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).