(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

C31H41FN4O6 — CID 133075918

IUPAC(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
SMILESC[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CC(=O)N[C@@H](COC(C)(C)C)C(=O)N1
InChIInChI=1S/C31H41FN4O6/c1-19-16-41-25-10-8-7-9-22(25)27(38)36-23(15-26(37)35-24(29(40)34-19)17-42-30(2,3)4)28(39)33-18-31(5,6)20-11-13-21(32)14-12-20/h7-14,19,23-24H,15-18H2,1-6H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t19-,23+,24+/m1/s1
InChIKeyCVPIABQQRKGJGV-YGOYIFOWSA-N
MW584.69 g/mol
LogP2.61
Rot. Bonds6

About (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

(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 (PubChem CID 133075918) has the molecular formula C31H41FN4O6 and a molecular weight of 584.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133075918
Molecular FormulaC31H41FN4O6
Molecular Weight584.69 g/mol
Exact Mass584.30
IUPAC Name(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
SMILESC[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CC(=O)N[C@@H](COC(C)(C)C)C(=O)N1
InChIInChI=1S/C31H41FN4O6/c1-19-16-41-25-10-8-7-9-22(25)27(38)36-23(15-26(37)35-24(29(40)34-19)17-42-30(2,3)4)28(39)33-18-31(5,6)20-11-13-21(32)14-12-20/h7-14,19,23-24H,15-18H2,1-6H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t19-,23+,24+/m1/s1
InChIKeyCVPIABQQRKGJGV-YGOYIFOWSA-N
XLogP2.61
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.69
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(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,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
(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
(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,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
(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
(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
(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
(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,7S,11S)-7-(3-amino-3-oxopropyl)-4-methyl-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074826

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CC(=O)N[C@@H](COC(C)(C)C)C(=O)N1.
What is the InChIKey of (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?
The InChIKey is CVPIABQQRKGJGV-YGOYIFOWSA-N. The full InChI is InChI=1S/C31H41FN4O6/c1-19-16-41-25-10-8-7-9-22(25)27(38)36-23(15-26(37)35-24(29(40)34-19)17-42-30(2,3)4)28(39)33-18-31(5,6)20-11-13-21(32)14-12-20/h7-14,19,23-24H,15-18H2,1-6H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t19-,23+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 584.69 g/mol, XLogP of 2.61, 6 rotatable bonds, 4 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]-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 is sourced from PubChem (CID 133075918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).