(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

C37H44FN5O7 — CID 133074550

IUPAC(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
SMILESCC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(F)cc2)CCC(=O)N[C@@H](c2ccccc2)C(=O)N(C)CC(=O)N1
InChIInChI=1S/C37H44FN5O7/c1-24(2)21-27-23-50-31-12-8-7-11-29(31)35(46)41-30(36(47)39-19-20-49-28-15-13-26(38)14-16-28)17-18-32(44)42-34(25-9-5-4-6-10-25)37(48)43(3)22-33(45)40-27/h4-16,24,27,30,34H,17-23H2,1-3H3,(H,39,47)(H,40,45)(H,41,46)(H,42,44)/t27-,30-,34-/m0/s1
InChIKeyIGWXQKLZYVEZPD-XODAODHESA-N
MW689.79 g/mol
LogP3.14
Rot. Bonds8

About (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

(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 (PubChem CID 133074550) has the molecular formula C37H44FN5O7 and a molecular weight of 689.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133074550
Molecular FormulaC37H44FN5O7
Molecular Weight689.79 g/mol
Exact Mass689.32
IUPAC Name(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
SMILESCC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(F)cc2)CCC(=O)N[C@@H](c2ccccc2)C(=O)N(C)CC(=O)N1
InChIInChI=1S/C37H44FN5O7/c1-24(2)21-27-23-50-31-12-8-7-11-29(31)35(46)41-30(36(47)39-19-20-49-28-15-13-26(38)14-16-28)17-18-32(44)42-34(25-9-5-4-6-10-25)37(48)43(3)22-33(45)40-27/h4-16,24,27,30,34H,17-23H2,1-3H3,(H,39,47)(H,40,45)(H,41,46)(H,42,44)/t27-,30-,34-/m0/s1
InChIKeyIGWXQKLZYVEZPD-XODAODHESA-N
XLogP3.14
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.79
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(7S,12S)-N-[2-(4-fluorophenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133080067
(4R,7S,12S)-4-benzyl-N-[2-(4-fluorophenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076043
(4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074742
(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,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,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
(4S,11R,17R)-17-benzyl-N-[2-(4-chlorophenoxy)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133076054
(4R,12S)-4-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-5,8-dimethyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078821
(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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(F)cc2)CCC(=O)N[C@@H](c2ccccc2)C(=O)N(C)CC(=O)N1.
What is the InChIKey of (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?
The InChIKey is IGWXQKLZYVEZPD-XODAODHESA-N. The full InChI is InChI=1S/C37H44FN5O7/c1-24(2)21-27-23-50-31-12-8-7-11-29(31)35(46)41-30(36(47)39-19-20-49-28-15-13-26(38)14-16-28)17-18-32(44)42-34(25-9-5-4-6-10-25)37(48)43(3)22-33(45)40-27/h4-16,24,27,30,34H,17-23H2,1-3H3,(H,39,47)(H,40,45)(H,41,46)(H,42,44)/t27-,30-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 689.79 g/mol, XLogP of 3.14, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133074550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).