(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

C27H32N4O6 — CID 133076033

IUPAC(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
SMILESC[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2CC2)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
InChIInChI=1S/C27H32N4O6/c1-16-15-37-23-5-3-2-4-20(23)25(34)31-22(26(35)28-14-18-6-7-18)13-24(33)30-21(27(36)29-16)12-17-8-10-19(32)11-9-17/h2-5,8-11,16,18,21-22,32H,6-7,12-15H2,1H3,(H,28,35)(H,29,36)(H,30,33)(H,31,34)/t16-,21+,22+/m1/s1
InChIKeyBZZLTAXTEFUCRS-XGRCMKMKSA-N
MW508.58 g/mol
LogP1.03
Rot. Bonds5

About (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

(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 (PubChem CID 133076033) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133076033
Molecular FormulaC27H32N4O6
Molecular Weight508.58 g/mol
Exact Mass508.23
IUPAC Name(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
SMILESC[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2CC2)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
InChIInChI=1S/C27H32N4O6/c1-16-15-37-23-5-3-2-4-20(23)25(34)31-22(26(35)28-14-18-6-7-18)13-24(33)30-21(27(36)29-16)12-17-8-10-19(32)11-9-17/h2-5,8-11,16,18,21-22,32H,6-7,12-15H2,1H3,(H,28,35)(H,29,36)(H,30,33)(H,31,34)/t16-,21+,22+/m1/s1
InChIKeyBZZLTAXTEFUCRS-XGRCMKMKSA-N
XLogP1.03
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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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
(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
(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,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
(7S,11S)-N-[2-(4-chlorophenoxy)ethyl]-7-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078801
(8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-[(4-hydroxyphenyl)methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133076532
(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
(7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)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 133075347
(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
(7S,11S)-N-(cyclopropylmethyl)-7-(1H-imidazol-5-ylmethyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075950
(4S,7R,10S,14S)-N-[2-(diethylamino)ethyl]-4,10-dimethyl-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 133075928
(7S,11S)-N-(cyclopropylmethyl)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074804

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2CC2)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1.
What is the InChIKey of (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?
The InChIKey is BZZLTAXTEFUCRS-XGRCMKMKSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-16-15-37-23-5-3-2-4-20(23)25(34)31-22(26(35)28-14-18-6-7-18)13-24(33)30-21(27(36)29-16)12-17-8-10-19(32)11-9-17/h2-5,8-11,16,18,21-22,32H,6-7,12-15H2,1H3,(H,28,35)(H,29,36)(H,30,33)(H,31,34)/t16-,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 508.58 g/mol, XLogP of 1.03, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133076033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).