(8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide

C38H47N5O6 — CID 133076357

IUPAC(8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2)CC(=O)N1C
InChIInChI=1S/C38H47N5O6/c1-26(2)23-32-38(48)42-30(24-28-15-8-5-9-16-28)36(46)39-20-12-22-49-33-18-11-10-17-29(33)35(45)41-31(25-34(44)43(32)3)37(47)40-21-19-27-13-6-4-7-14-27/h4-11,13-18,26,30-32H,12,19-25H2,1-3H3,(H,39,46)(H,40,47)(H,41,45)(H,42,48)/t30-,31-,32-/m0/s1
InChIKeyDRBVTQWOXGYKPQ-CPCREDONSA-N
MW669.82 g/mol
LogP3.03
Rot. Bonds8

About (8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide

(8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide (PubChem CID 133076357) has the molecular formula C38H47N5O6 and a molecular weight of 669.82 g/mol. Its IUPAC name is (8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide.

Molecular Properties

Compound Name(8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
PubChem CID133076357
Molecular FormulaC38H47N5O6
Molecular Weight669.82 g/mol
Exact Mass669.35
IUPAC Name(8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2)CC(=O)N1C
InChIInChI=1S/C38H47N5O6/c1-26(2)23-32-38(48)42-30(24-28-15-8-5-9-16-28)36(46)39-20-12-22-49-33-18-11-10-17-29(33)35(45)41-31(25-34(44)43(32)3)37(47)40-21-19-27-13-6-4-7-14-27/h4-11,13-18,26,30-32H,12,19-25H2,1-3H3,(H,39,46)(H,40,47)(H,41,45)(H,42,48)/t30-,31-,32-/m0/s1
InChIKeyDRBVTQWOXGYKPQ-CPCREDONSA-N
XLogP3.03
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.82
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide with MolForge

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Related Compounds

(8S,11S,15S)-8-benzyl-N-[2-(4-methoxyphenyl)ethyl]-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133075561
(8S,15S)-8-benzyl-11,11-dimethyl-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133077262
(8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133075619
(8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133079957
(7S,11S)-7-benzyl-N-[2-(4-fluorophenyl)ethyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078875
(8S,13S)-N-[2-(azepan-1-yl)ethyl]-8-(2-methylpropyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133075446
(8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133076051
(8S,15S)-8-benzyl-N-[2-(4-methoxyphenyl)ethyl]-7,10,13,17-tetraoxospiro[2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-11,1'-cyclopentane]-15-carboxamide
CID 133077314
(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133067663
(8S,12S)-N-(cyclopropylmethyl)-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076193
(8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155991588
(7S,11S)-7-benzyl-N-(2-morpholin-4-ylethyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078988

Frequently Asked Questions

What is the IUPAC name of (8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?
The IUPAC name of (8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide (CID 133076357) is (8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide.
What is the SMILES notation for (8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?
The canonical SMILES for (8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide is CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2)CC(=O)N1C.
What is the InChIKey of (8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?
The InChIKey is DRBVTQWOXGYKPQ-CPCREDONSA-N. The full InChI is InChI=1S/C38H47N5O6/c1-26(2)23-32-38(48)42-30(24-28-15-8-5-9-16-28)36(46)39-20-12-22-49-33-18-11-10-17-29(33)35(45)41-31(25-34(44)43(32)3)37(47)40-21-19-27-13-6-4-7-14-27/h4-11,13-18,26,30-32H,12,19-25H2,1-3H3,(H,39,46)(H,40,47)(H,41,45)(H,42,48)/t30-,31-,32-/m0/s1.
What are the key properties of (8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?
(8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide has a molecular weight of 669.82 g/mol, XLogP of 3.03, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide is sourced from PubChem (CID 133076357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).