(3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide

C29H40N6O6 — CID 169421485

IUPAC(3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H]2COCCN2C)CCCCNC(=O)c2coc1n2
InChIInChI=1S/C29H40N6O6/c1-18(2)24-29-33-22(16-41-29)25(36)30-12-8-7-11-20(31-28(39)23-17-40-14-13-35(23)3)26(37)32-21(27(38)34-24)15-19-9-5-4-6-10-19/h4-6,9-10,16,18,20-21,23-24H,7-8,11-15,17H2,1-3H3,(H,30,36)(H,31,39)(H,32,37)(H,34,38)/t20-,21-,23+,24-/m0/s1
InChIKeyOFBVPZVIOHTVQI-ZQRMPTRQSA-N
MW568.68 g/mol
LogP0.94
Rot. Bonds5

About (3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide

(3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide (PubChem CID 169421485) has the molecular formula C29H40N6O6 and a molecular weight of 568.68 g/mol. Its IUPAC name is (3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide
PubChem CID169421485
Molecular FormulaC29H40N6O6
Molecular Weight568.68 g/mol
Exact Mass568.30
IUPAC Name(3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H]2COCCN2C)CCCCNC(=O)c2coc1n2
InChIInChI=1S/C29H40N6O6/c1-18(2)24-29-33-22(16-41-29)25(36)30-12-8-7-11-20(31-28(39)23-17-40-14-13-35(23)3)26(37)32-21(27(38)34-24)15-19-9-5-4-6-10-19/h4-6,9-10,16,18,20-21,23-24H,7-8,11-15,17H2,1-3H3,(H,30,36)(H,31,39)(H,32,37)(H,34,38)/t20-,21-,23+,24-/m0/s1
InChIKeyOFBVPZVIOHTVQI-ZQRMPTRQSA-N
XLogP0.94
TPSA154.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide
CID 169416122
(2S)-N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-5-oxopyrrolidine-2-carboxamide
CID 169417004
N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide
CID 169419422
N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide
CID 169415815
acetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 171340196
(2S)-N-[(4S,11S,14S)-4-benzyl-14-methyl-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]-5-oxopyrrolidine-2-carboxamide
CID 169417081
N-[(2S,5S,8S)-5-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1-methylpyrrole-2-carboxamide
CID 169415935
3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide
CID 169417388
(2R)-N-[(11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]oxolane-2-carboxamide;formic acid
CID 171699581
(1R,9aR)-N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide
CID 135092491
N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
CID 169415727
methyl 5-[[(4R,11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]carbamoyl]pyrazine-2-carboxylate
CID 169419629

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide?
The IUPAC name of (3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide (CID 169421485) is (3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide is CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H]2COCCN2C)CCCCNC(=O)c2coc1n2.
What is the InChIKey of (3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide?
The InChIKey is OFBVPZVIOHTVQI-ZQRMPTRQSA-N. The full InChI is InChI=1S/C29H40N6O6/c1-18(2)24-29-33-22(16-41-29)25(36)30-12-8-7-11-20(31-28(39)23-17-40-14-13-35(23)3)26(37)32-21(27(38)34-24)15-19-9-5-4-6-10-19/h4-6,9-10,16,18,20-21,23-24H,7-8,11-15,17H2,1-3H3,(H,30,36)(H,31,39)(H,32,37)(H,34,38)/t20-,21-,23+,24-/m0/s1.
What are the key properties of (3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide?
(3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide has a molecular weight of 568.68 g/mol, XLogP of 0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide is sourced from PubChem (CID 169421485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).