(4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide

C38H46FN5O6 — CID 133074768

IUPAC(4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
SMILESCC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2F)CCC(=O)N(Cc2ccccc2)CC(=O)N(C)CC(=O)N1
InChIInChI=1S/C38H46FN5O6/c1-26(2)21-29-25-50-33-16-10-8-14-30(33)37(48)42-32(38(49)40-20-19-28-13-7-9-15-31(28)39)17-18-35(46)44(22-27-11-5-4-6-12-27)24-36(47)43(3)23-34(45)41-29/h4-16,26,29,32H,17-25H2,1-3H3,(H,40,49)(H,41,45)(H,42,48)/t29-,32-/m0/s1
InChIKeyDMIJUCKEAIFHQU-NYDCQLBNSA-N
MW687.81 g/mol
LogP3.47
Rot. Bonds8

About (4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide

(4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide (PubChem CID 133074768) has the molecular formula C38H46FN5O6 and a molecular weight of 687.81 g/mol. Its IUPAC name is (4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide.

Molecular Properties

Compound Name(4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
PubChem CID133074768
Molecular FormulaC38H46FN5O6
Molecular Weight687.81 g/mol
Exact Mass687.34
IUPAC Name(4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
SMILESCC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2F)CCC(=O)N(Cc2ccccc2)CC(=O)N(C)CC(=O)N1
InChIInChI=1S/C38H46FN5O6/c1-26(2)21-29-25-50-33-16-10-8-14-30(33)37(48)42-32(38(49)40-20-19-28-13-7-9-15-31(28)39)17-18-35(46)44(22-27-11-5-4-6-12-27)24-36(47)43(3)23-34(45)41-29/h4-16,26,29,32H,17-25H2,1-3H3,(H,40,49)(H,41,45)(H,42,48)/t29-,32-/m0/s1
InChIKeyDMIJUCKEAIFHQU-NYDCQLBNSA-N
XLogP3.47
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.81
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide with MolForge

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Related Compounds

(4R,12S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133077273
(4S,10S,15S)-N-[2-(4-fluorophenoxy)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-10-phenyl-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133074550
(4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide
CID 133074042
(4S,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide
CID 133073944
(4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074194
(4S,10S,15S)-8-methyl-4-(2-methylpropyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,12,17-tetraoxo-10-phenyl-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133074177
(4R,12S)-N-[2-(4-chlorophenoxy)ethyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076714
(4R,10S,14S)-4-benzyl-8,11-dimethyl-10-(2-methylpropyl)-N-(2-morpholin-4-ylethyl)-6,9,12,16-tetraoxo-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133072828
(4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133079961
(4R,7R,11S)-N-[2-(4-fluorophenyl)ethyl]-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077485
(4R,10S,14S)-4-benzyl-8,11-dimethyl-10-(2-methylpropyl)-6,9,12,16-tetraoxo-N-(4-pyrrolidin-1-ylbutyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074203
(4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076133

Frequently Asked Questions

What is the IUPAC name of (4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?
The IUPAC name of (4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide (CID 133074768) is (4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide.
What is the SMILES notation for (4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?
The canonical SMILES for (4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide is CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2F)CCC(=O)N(Cc2ccccc2)CC(=O)N(C)CC(=O)N1.
What is the InChIKey of (4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?
The InChIKey is DMIJUCKEAIFHQU-NYDCQLBNSA-N. The full InChI is InChI=1S/C38H46FN5O6/c1-26(2)21-29-25-50-33-16-10-8-14-30(33)37(48)42-32(38(49)40-20-19-28-13-7-9-15-31(28)39)17-18-35(46)44(22-27-11-5-4-6-12-27)24-36(47)43(3)23-34(45)41-29/h4-16,26,29,32H,17-25H2,1-3H3,(H,40,49)(H,41,45)(H,42,48)/t29-,32-/m0/s1.
What are the key properties of (4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?
(4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide has a molecular weight of 687.81 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide is sourced from PubChem (CID 133074768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).