(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

C23H28N6O5 — CID 133075950

IUPAC(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
SMILESO=C1C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCNC(=O)[C@H](Cc2cnc[nH]2)N1
InChIInChI=1S/C23H28N6O5/c30-20-10-18(23(33)26-11-14-5-6-14)29-21(31)16-3-1-2-4-19(16)34-8-7-25-22(32)17(28-20)9-15-12-24-13-27-15/h1-4,12-14,17-18H,5-11H2,(H,24,27)(H,25,32)(H,26,33)(H,28,30)(H,29,31)/t17-,18-/m0/s1
InChIKeyVHKBCFVFKZETEE-ROUUACIJSA-N
MW468.51 g/mol
LogP-0.34
Rot. Bonds5

About (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

(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 (PubChem CID 133075950) has the molecular formula C23H28N6O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133075950
Molecular FormulaC23H28N6O5
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name(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
SMILESO=C1C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCNC(=O)[C@H](Cc2cnc[nH]2)N1
InChIInChI=1S/C23H28N6O5/c30-20-10-18(23(33)26-11-14-5-6-14)29-21(31)16-3-1-2-4-19(16)34-8-7-25-22(32)17(28-20)9-15-12-24-13-27-15/h1-4,12-14,17-18H,5-11H2,(H,24,27)(H,25,32)(H,26,33)(H,28,30)(H,29,31)/t17-,18-/m0/s1
InChIKeyVHKBCFVFKZETEE-ROUUACIJSA-N
XLogP-0.34
TPSA154.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(7S,11S)-7-benzyl-N-[2-(4-fluorophenyl)ethyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078875
(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
(7S,11S)-7-benzyl-N-(2-morpholin-4-ylethyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078988
(7S,11S)-7-(1H-imidazol-5-ylmethyl)-5-methyl-6,9,13-trioxo-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133079022
(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
(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
(7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076505
(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
(7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 155991118
(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
(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133067663

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCNC(=O)[C@H](Cc2cnc[nH]2)N1.
What is the InChIKey of (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?
The InChIKey is VHKBCFVFKZETEE-ROUUACIJSA-N. The full InChI is InChI=1S/C23H28N6O5/c30-20-10-18(23(33)26-11-14-5-6-14)29-21(31)16-3-1-2-4-19(16)34-8-7-25-22(32)17(28-20)9-15-12-24-13-27-15/h1-4,12-14,17-18H,5-11H2,(H,24,27)(H,25,32)(H,26,33)(H,28,30)(H,29,31)/t17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.51 g/mol, XLogP of -0.34, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133075950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).