(4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C33H37FN4O6 — CID 133077581

IUPAC(4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESC[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
InChIInChI=1S/C33H37FN4O6/c1-20-18-44-28-7-5-4-6-25(28)30(41)38-27(31(42)35-19-33(2,3)22-10-12-23(34)13-11-22)17-29(40)37-26(32(43)36-20)16-21-8-14-24(39)15-9-21/h4-15,20,26-27,39H,16-19H2,1-3H3,(H,35,42)(H,36,43)(H,37,40)(H,38,41)/t20-,26+,27+/m1/s1
InChIKeyZSXZRHZBJKVLFG-PHXCCWLDSA-N
MW604.68 g/mol
LogP2.74
Rot. Bonds6

About (4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133077581) has the molecular formula C33H37FN4O6 and a molecular weight of 604.68 g/mol. Its IUPAC name is (4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

Compound Name(4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
PubChem CID133077581
Molecular FormulaC33H37FN4O6
Molecular Weight604.68 g/mol
Exact Mass604.27
IUPAC Name(4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESC[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
InChIInChI=1S/C33H37FN4O6/c1-20-18-44-28-7-5-4-6-25(28)30(41)38-27(31(42)35-19-33(2,3)22-10-12-23(34)13-11-22)17-29(40)37-26(32(43)36-20)16-21-8-14-24(39)15-9-21/h4-15,20,26-27,39H,16-19H2,1-3H3,(H,35,42)(H,36,43)(H,37,40)(H,38,41)/t20-,26+,27+/m1/s1
InChIKeyZSXZRHZBJKVLFG-PHXCCWLDSA-N
XLogP2.74
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.68
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide with MolForge

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Related Compounds

(4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methyl-7-[(2-methylpropan-2-yl)oxymethyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075918
(4R,7S,11S)-N-(cyclopropylmethyl)-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076033
(4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133077533
(4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077398
(13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 175652736
(4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid
CID 133080142
(4R,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076946
(4R,12S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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 133074520
(4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076991
(4S,12S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-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 133076330
(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
(7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076128

Frequently Asked Questions

What is the IUPAC name of (4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The IUPAC name of (4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133077581) is (4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.
What is the SMILES notation for (4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The canonical SMILES for (4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1.
What is the InChIKey of (4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The InChIKey is ZSXZRHZBJKVLFG-PHXCCWLDSA-N. The full InChI is InChI=1S/C33H37FN4O6/c1-20-18-44-28-7-5-4-6-25(28)30(41)38-27(31(42)35-19-33(2,3)22-10-12-23(34)13-11-22)17-29(40)37-26(32(43)36-20)16-21-8-14-24(39)15-9-21/h4-15,20,26-27,39H,16-19H2,1-3H3,(H,35,42)(H,36,43)(H,37,40)(H,38,41)/t20-,26+,27+/m1/s1.
What are the key properties of (4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
(4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 604.68 g/mol, XLogP of 2.74, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133077581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).