(4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide

C27H41N5O5 — CID 133076155

IUPAC(4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
SMILESCC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCN2CCCCC2)CCC(=O)NCCC(=O)N1
InChIInChI=1S/C27H41N5O5/c1-19(2)22-18-37-23-9-5-4-8-20(23)26(35)31-21(10-11-24(33)28-13-12-25(34)30-22)27(36)29-14-17-32-15-6-3-7-16-32/h4-5,8-9,19,21-22H,3,6-7,10-18H2,1-2H3,(H,28,33)(H,29,36)(H,30,34)(H,31,35)/t21-,22-/m0/s1
InChIKeyHOSZWALIONXMTF-VXKWHMMOSA-N
MW515.66 g/mol
LogP1.21
Rot. Bonds5

About (4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide

(4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide (PubChem CID 133076155) has the molecular formula C27H41N5O5 and a molecular weight of 515.66 g/mol. Its IUPAC name is (4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide.

Molecular Properties

Compound Name(4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
PubChem CID133076155
Molecular FormulaC27H41N5O5
Molecular Weight515.66 g/mol
Exact Mass515.31
IUPAC Name(4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
SMILESCC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCN2CCCCC2)CCC(=O)NCCC(=O)N1
InChIInChI=1S/C27H41N5O5/c1-19(2)22-18-37-23-9-5-4-8-20(23)26(35)31-21(10-11-24(33)28-13-12-25(34)30-22)27(36)29-14-17-32-15-6-3-7-16-32/h4-5,8-9,19,21-22H,3,6-7,10-18H2,1-2H3,(H,28,33)(H,29,36)(H,30,34)(H,31,35)/t21-,22-/m0/s1
InChIKeyHOSZWALIONXMTF-VXKWHMMOSA-N
XLogP1.21
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide with MolForge

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Related Compounds

(4R,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133075770
(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)-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
(7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074257
(4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155991394
(4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide
CID 133074884
(4S,7R,12S)-N-[3-(dimethylamino)propyl]-6,9,14-trioxo-4,7-di(propan-2-yl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075225
(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
(4S,12S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076330
(4R,7S,12S)-N-[4-(dimethylamino)butyl]-7-(hydroxymethyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074244
(4R,12S)-N-[2-(4-chlorophenoxy)ethyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076714
(4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133079961

Frequently Asked Questions

What is the IUPAC name of (4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?
The IUPAC name of (4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide (CID 133076155) is (4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide.
What is the SMILES notation for (4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?
The canonical SMILES for (4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide is CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCN2CCCCC2)CCC(=O)NCCC(=O)N1.
What is the InChIKey of (4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?
The InChIKey is HOSZWALIONXMTF-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H41N5O5/c1-19(2)22-18-37-23-9-5-4-8-20(23)26(35)31-21(10-11-24(33)28-13-12-25(34)30-22)27(36)29-14-17-32-15-6-3-7-16-32/h4-5,8-9,19,21-22H,3,6-7,10-18H2,1-2H3,(H,28,33)(H,29,36)(H,30,34)(H,31,35)/t21-,22-/m0/s1.
What are the key properties of (4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?
(4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 1.21, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide is sourced from PubChem (CID 133076155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).