(4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid

C24H34N4O7 — CID 133077017

IUPAC(4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid
SMILESCC(C)[C@H]1NC(=O)CCCCNC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@H](C)NC1=O
InChIInChI=1S/C24H34N4O7/c1-14(2)21-23(32)26-15(3)13-35-18-9-5-4-8-16(18)22(31)27-17(24(33)34)12-20(30)25-11-7-6-10-19(29)28-21/h4-5,8-9,14-15,17,21H,6-7,10-13H2,1-3H3,(H,25,30)(H,26,32)(H,27,31)(H,28,29)(H,33,34)/t15-,17-,21+/m0/s1
InChIKeyNNKZHTMIHWXPAL-HZUJVAHNSA-N
MW490.56 g/mol
LogP0.58
Rot. Bonds2

About (4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid

(4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid (PubChem CID 133077017) has the molecular formula C24H34N4O7 and a molecular weight of 490.56 g/mol. Its IUPAC name is (4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name(4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid
PubChem CID133077017
Molecular FormulaC24H34N4O7
Molecular Weight490.56 g/mol
Exact Mass490.24
IUPAC Name(4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid
SMILESCC(C)[C@H]1NC(=O)CCCCNC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@H](C)NC1=O
InChIInChI=1S/C24H34N4O7/c1-14(2)21-23(32)26-15(3)13-35-18-9-5-4-8-16(18)22(31)27-17(24(33)34)12-20(30)25-11-7-6-10-19(29)28-21/h4-5,8-9,14-15,17,21H,6-7,10-13H2,1-3H3,(H,25,30)(H,26,32)(H,27,31)(H,28,29)(H,33,34)/t15-,17-,21+/m0/s1
InChIKeyNNKZHTMIHWXPAL-HZUJVAHNSA-N
XLogP0.58
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid with MolForge

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Related Compounds

(4R,7S,11S)-4-methyl-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid
CID 133077016
(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
(7S,12S)-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133067797
(4S,7R,10S,14S)-14-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methyl-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
CID 133075254
(4R,7R,12S)-4-(2-methylpropyl)-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133076459
(4S,7S,12S)-4-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133070526
(4S,7R,10S,14S)-4-methyl-14-(4-methyl-1,4-diazepane-1-carbonyl)-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
CID 133075818
(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid
CID 133080286
(4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
CID 133074315
2-[(4S,7S,10S)-4-methyl-6,9,12-trioxo-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-10-yl]acetic acid
CID 110062575
(4S,7R,10S,14S)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133075837
(4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid
CID 133068138

Frequently Asked Questions

What is the IUPAC name of (4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid?
The IUPAC name of (4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid (CID 133077017) is (4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid.
What is the SMILES notation for (4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid?
The canonical SMILES for (4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid is CC(C)[C@H]1NC(=O)CCCCNC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@H](C)NC1=O.
What is the InChIKey of (4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid?
The InChIKey is NNKZHTMIHWXPAL-HZUJVAHNSA-N. The full InChI is InChI=1S/C24H34N4O7/c1-14(2)21-23(32)26-15(3)13-35-18-9-5-4-8-16(18)22(31)27-17(24(33)34)12-20(30)25-11-7-6-10-19(29)28-21/h4-5,8-9,14-15,17,21H,6-7,10-13H2,1-3H3,(H,25,30)(H,26,32)(H,27,31)(H,28,29)(H,33,34)/t15-,17-,21+/m0/s1.
What are the key properties of (4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid?
(4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid has a molecular weight of 490.56 g/mol, XLogP of 0.58, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid is sourced from PubChem (CID 133077017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).