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

C41H46N4O6 — CID 138550009

IUPACtert-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
SMILESCc1ccc(CNC(=O)[C@@H]2Cc3ccccc3Oc3cccc(c3)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C41H46N4O6/c1-27-17-19-29(20-18-27)26-42-37(46)35-25-31-14-8-9-16-36(31)50-32-15-10-13-30(23-32)24-34(45-40(49)51-41(2,3)4)39(48)43-33(38(47)44-35)22-21-28-11-6-5-7-12-28/h5-20,23,33-35H,21-22,24-26H2,1-4H3,(H,42,46)(H,43,48)(H,44,47)(H,45,49)/t33-,34-,35-/m0/s1
InChIKeyIKIWGRUTURJMBD-IMKBVMFZSA-N
MW690.84 g/mol
LogP5.70
Rot. Bonds7

About 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

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 (PubChem CID 138550009) has the molecular formula C41H46N4O6 and a molecular weight of 690.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID138550009
Molecular FormulaC41H46N4O6
Molecular Weight690.84 g/mol
Exact Mass690.34
IUPAC Nametert-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
SMILESCc1ccc(CNC(=O)[C@@H]2Cc3ccccc3Oc3cccc(c3)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C41H46N4O6/c1-27-17-19-29(20-18-27)26-42-37(46)35-25-31-14-8-9-16-36(31)50-32-15-10-13-30(23-32)24-34(45-40(49)51-41(2,3)4)39(48)43-33(38(47)44-35)22-21-28-11-6-5-7-12-28/h5-20,23,33-35H,21-22,24-26H2,1-4H3,(H,42,46)(H,43,48)(H,44,47)(H,45,49)/t33-,34-,35-/m0/s1
InChIKeyIKIWGRUTURJMBD-IMKBVMFZSA-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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CNC(=O)[C@@H]2Cc3ccccc3Oc3cccc(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-[(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?
The InChIKey is IKIWGRUTURJMBD-IMKBVMFZSA-N. The full InChI is InChI=1S/C41H46N4O6/c1-27-17-19-29(20-18-27)26-42-37(46)35-25-31-14-8-9-16-36(31)50-32-15-10-13-30(23-32)24-34(45-40(49)51-41(2,3)4)39(48)43-33(38(47)44-35)22-21-28-11-6-5-7-12-28/h5-20,23,33-35H,21-22,24-26H2,1-4H3,(H,42,46)(H,43,48)(H,44,47)(H,45,49)/t33-,34-,35-/m0/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 138550009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).