(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

C26H32N6O6 — CID 169417081

IUPAC(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
SMILESC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2
InChIInChI=1S/C26H32N6O6/c1-15-26-32-20(14-38-26)25(37)31-19(13-16-7-3-2-4-8-16)22(34)27-12-6-5-9-17(23(35)28-15)30-24(36)18-10-11-21(33)29-18/h2-4,7-8,14-15,17-19H,5-6,9-13H2,1H3,(H,27,34)(H,28,35)(H,29,33)(H,30,36)(H,31,37)/t15-,17-,18-,19-/m0/s1
InChIKeyHWRNOSIBJWCSBO-WNHJNPCNSA-N
MW524.58 g/mol
LogP0.26
Rot. Bonds4

About (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

(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 (PubChem CID 169417081) has the molecular formula C26H32N6O6 and a molecular weight of 524.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169417081
Molecular FormulaC26H32N6O6
Molecular Weight524.58 g/mol
Exact Mass524.24
IUPAC Name(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
SMILESC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2
InChIInChI=1S/C26H32N6O6/c1-15-26-32-20(14-38-26)25(37)31-19(13-16-7-3-2-4-8-16)22(34)27-12-6-5-9-17(23(35)28-15)30-24(36)18-10-11-21(33)29-18/h2-4,7-8,14-15,17-19H,5-6,9-13H2,1H3,(H,27,34)(H,28,35)(H,29,33)(H,30,36)(H,31,37)/t15-,17-,18-,19-/m0/s1
InChIKeyHWRNOSIBJWCSBO-WNHJNPCNSA-N
XLogP0.26
TPSA171.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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-[(2S)-5-oxopyrrolidin-2-yl]acetamide
CID 169416122
(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-[(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
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-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
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
(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
N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]-2-phenylacetamide
CID 154569391
(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
(2R,15S)-15-benzyl-10-(3-methylbutanoyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
CID 154820079

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2.
What is the InChIKey of (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?
The InChIKey is HWRNOSIBJWCSBO-WNHJNPCNSA-N. The full InChI is InChI=1S/C26H32N6O6/c1-15-26-32-20(14-38-26)25(37)31-19(13-16-7-3-2-4-8-16)22(34)27-12-6-5-9-17(23(35)28-15)30-24(36)18-10-11-21(33)29-18/h2-4,7-8,14-15,17-19H,5-6,9-13H2,1H3,(H,27,34)(H,28,35)(H,29,33)(H,30,36)(H,31,37)/t15-,17-,18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 524.58 g/mol, XLogP of 0.26, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169417081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).