(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

C28H36N6O6 — CID 169417004

IUPAC(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
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)CCCCNC(=O)c2coc(n2)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H36N6O6/c1-16(2)23-27(39)32-20(14-17-8-4-3-5-9-17)28-33-21(15-40-28)24(36)29-13-7-6-10-18(26(38)34-23)31-25(37)19-11-12-22(35)30-19/h3-5,8-9,15-16,18-20,23H,6-7,10-14H2,1-2H3,(H,29,36)(H,30,35)(H,31,37)(H,32,39)(H,34,38)/t18-,19-,20+,23-/m0/s1
InChIKeyLUQJFCWUHCUPIU-GJPOJAMWSA-N
MW552.63 g/mol
LogP0.89
Rot. Bonds5

About (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

(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 (PubChem CID 169417004) has the molecular formula C28H36N6O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169417004
Molecular FormulaC28H36N6O6
Molecular Weight552.63 g/mol
Exact Mass552.27
IUPAC Name(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
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)CCCCNC(=O)c2coc(n2)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H36N6O6/c1-16(2)23-27(39)32-20(14-17-8-4-3-5-9-17)28-33-21(15-40-28)24(36)29-13-7-6-10-18(26(38)34-23)31-25(37)19-11-12-22(35)30-19/h3-5,8-9,15-16,18-20,23H,6-7,10-14H2,1-2H3,(H,29,36)(H,30,35)(H,31,37)(H,32,39)(H,34,38)/t18-,19-,20+,23-/m0/s1
InChIKeyLUQJFCWUHCUPIU-GJPOJAMWSA-N
XLogP0.89
TPSA171.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
(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-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
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
(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
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
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
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
(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
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
(4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 138380735
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)CCCCNC(=O)c2coc(n2)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (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?
The InChIKey is LUQJFCWUHCUPIU-GJPOJAMWSA-N. The full InChI is InChI=1S/C28H36N6O6/c1-16(2)23-27(39)32-20(14-17-8-4-3-5-9-17)28-33-21(15-40-28)24(36)29-13-7-6-10-18(26(38)34-23)31-25(37)19-11-12-22(35)30-19/h3-5,8-9,15-16,18-20,23H,6-7,10-14H2,1-2H3,(H,29,36)(H,30,35)(H,31,37)(H,32,39)(H,34,38)/t18-,19-,20+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 552.63 g/mol, XLogP of 0.89, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169417004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).