(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

C19H25N3O7 — CID 133080286

IUPAC(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
SMILESC[C@@H](O)[C@@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)c2ccccc2OCCCNC1=O
InChIInChI=1S/C19H25N3O7/c1-11(23)16-18(26)20-9-4-10-29-14-6-3-2-5-12(14)17(25)21-13(19(27)28)7-8-15(24)22-16/h2-3,5-6,11,13,16,23H,4,7-10H2,1H3,(H,20,26)(H,21,25)(H,22,24)(H,27,28)/t11-,13+,16+/m1/s1
InChIKeyGTVBYRBTDNBYCD-FFSVYQOJSA-N
MW407.42 g/mol
LogP-0.59
Rot. Bonds2

About (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

(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 (PubChem CID 133080286) has the molecular formula C19H25N3O7 and a molecular weight of 407.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133080286
Molecular FormulaC19H25N3O7
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name(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
SMILESC[C@@H](O)[C@@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)c2ccccc2OCCCNC1=O
InChIInChI=1S/C19H25N3O7/c1-11(23)16-18(26)20-9-4-10-29-14-6-3-2-5-12(14)17(25)21-13(19(27)28)7-8-15(24)22-16/h2-3,5-6,11,13,16,23H,4,7-10H2,1H3,(H,20,26)(H,21,25)(H,22,24)(H,27,28)/t11-,13+,16+/m1/s1
InChIKeyGTVBYRBTDNBYCD-FFSVYQOJSA-N
XLogP-0.59
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077622
(8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione
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(8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione
CID 133074921
(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 155992043
(8S,13S)-8-[(1R)-1-hydroxyethyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077619
(13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid
CID 133076474
(7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 110062470
(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
(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
(8S,13S)-N-[2-(azepan-1-yl)ethyl]-8-(2-methylpropyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133075446
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)c2ccccc2OCCCNC1=O.
What is the InChIKey of (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?
The InChIKey is GTVBYRBTDNBYCD-FFSVYQOJSA-N. The full InChI is InChI=1S/C19H25N3O7/c1-11(23)16-18(26)20-9-4-10-29-14-6-3-2-5-12(14)17(25)21-13(19(27)28)7-8-15(24)22-16/h2-3,5-6,11,13,16,23H,4,7-10H2,1H3,(H,20,26)(H,21,25)(H,22,24)(H,27,28)/t11-,13+,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.42 g/mol, XLogP of -0.59, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133080286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).