(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

C24H34N4O5 — CID 133076193

IUPAC(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
SMILESCC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCCNC1=O
InChIInChI=1S/C24H34N4O5/c1-15(2)12-18-23(31)25-10-5-11-33-20-7-4-3-6-17(20)22(30)28-19(13-21(29)27-18)24(32)26-14-16-8-9-16/h3-4,6-7,15-16,18-19H,5,8-14H2,1-2H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/t18-,19-/m0/s1
InChIKeyXJDGDNLXUKCHRQ-OALUTQOASA-N
MW458.56 g/mol
LogP1.13
Rot. Bonds5

About (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

(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 (PubChem CID 133076193) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133076193
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Name(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
SMILESCC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCCNC1=O
InChIInChI=1S/C24H34N4O5/c1-15(2)12-18-23(31)25-10-5-11-33-20-7-4-3-6-17(20)22(30)28-19(13-21(29)27-18)24(32)26-14-16-8-9-16/h3-4,6-7,15-16,18-19H,5,8-14H2,1-2H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/t18-,19-/m0/s1
InChIKeyXJDGDNLXUKCHRQ-OALUTQOASA-N
XLogP1.13
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(8R,12S)-N-[3-(3-methoxyphenyl)propyl]-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 155991588
(8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133075619
(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
(8S,12S)-8-(2-methylpropyl)-7,10,14-trioxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075719
(8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133079957
(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
(8S,13S)-8-(2-methylpropyl)-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 133077612
(7R,11S)-N-[2-(dimethylamino)ethyl]-N-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 133067533
(8R,13S)-8-(2-methylpropyl)-7,10,15-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077204
(8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074803
(7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133079885

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCCNC1=O.
What is the InChIKey of (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?
The InChIKey is XJDGDNLXUKCHRQ-OALUTQOASA-N. The full InChI is InChI=1S/C24H34N4O5/c1-15(2)12-18-23(31)25-10-5-11-33-20-7-4-3-6-17(20)22(30)28-19(13-21(29)27-18)24(32)26-14-16-8-9-16/h3-4,6-7,15-16,18-19H,5,8-14H2,1-2H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/t18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.56 g/mol, XLogP of 1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133076193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).