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]-1,6-dimethyl-4-oxopyridine-2-carboxamide

C30H36N6O5S — CID 169411165

IUPACN-[(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]-1,6-dimethyl-4-oxopyridine-2-carboxamide
SMILESCC[C@H]1NC(=O)[C@@H](NC(=O)c2cc(=O)cc(C)n2C)CCCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C30H36N6O5S/c1-4-21-27(39)34-23(15-19-10-6-5-7-11-19)30-35-24(17-42-30)26(38)31-13-9-8-12-22(28(40)32-21)33-29(41)25-16-20(37)14-18(2)36(25)3/h5-7,10-11,14,16-17,21-23H,4,8-9,12-13,15H2,1-3H3,(H,31,38)(H,32,40)(H,33,41)(H,34,39)/t21-,22+,23+/m1/s1
InChIKeyGYOYXZXYVRDXHP-VJBWXMMDSA-N
MW592.72 g/mol
LogP2.16
Rot. Bonds5

About 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]-1,6-dimethyl-4-oxopyridine-2-carboxamide

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]-1,6-dimethyl-4-oxopyridine-2-carboxamide (PubChem CID 169411165) has the molecular formula C30H36N6O5S and a molecular weight of 592.72 g/mol. Its IUPAC name is 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]-1,6-dimethyl-4-oxopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(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]-1,6-dimethyl-4-oxopyridine-2-carboxamide
PubChem CID169411165
Molecular FormulaC30H36N6O5S
Molecular Weight592.72 g/mol
Exact Mass592.25
IUPAC NameN-[(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]-1,6-dimethyl-4-oxopyridine-2-carboxamide
SMILESCC[C@H]1NC(=O)[C@@H](NC(=O)c2cc(=O)cc(C)n2C)CCCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C30H36N6O5S/c1-4-21-27(39)34-23(15-19-10-6-5-7-11-19)30-35-24(17-42-30)26(38)31-13-9-8-12-22(28(40)32-21)33-29(41)25-16-20(37)14-18(2)36(25)3/h5-7,10-11,14,16-17,21-23H,4,8-9,12-13,15H2,1-3H3,(H,31,38)(H,32,40)(H,33,41)(H,34,39)/t21-,22+,23+/m1/s1
InChIKeyGYOYXZXYVRDXHP-VJBWXMMDSA-N
XLogP2.16
TPSA151.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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]-1,6-dimethyl-4-oxopyridine-2-carboxamide with MolForge

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Related Compounds

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
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]pyridine-4-carboxamide
CID 169414752
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]pyridine-3-carboxamide
CID 169413339
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
(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
(4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
CID 101004722
N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-1-ethyl-3-(2-methylpropyl)pyrazole-5-carboxamide
CID 135102229
2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
CID 70718250
(4S,18S)-18-benzyl-14-[(2S)-2-(methylamino)propanoyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione;hydrochloride
CID 171149495
(4S,18S)-14-acetyl-18-benzyl-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione
CID 138386463
N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 135098569
(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

Frequently Asked Questions

What is the IUPAC name of 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]-1,6-dimethyl-4-oxopyridine-2-carboxamide?
The IUPAC name of 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]-1,6-dimethyl-4-oxopyridine-2-carboxamide (CID 169411165) is 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]-1,6-dimethyl-4-oxopyridine-2-carboxamide.
What is the SMILES notation for 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]-1,6-dimethyl-4-oxopyridine-2-carboxamide?
The canonical SMILES for 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]-1,6-dimethyl-4-oxopyridine-2-carboxamide is CC[C@H]1NC(=O)[C@@H](NC(=O)c2cc(=O)cc(C)n2C)CCCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of 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]-1,6-dimethyl-4-oxopyridine-2-carboxamide?
The InChIKey is GYOYXZXYVRDXHP-VJBWXMMDSA-N. The full InChI is InChI=1S/C30H36N6O5S/c1-4-21-27(39)34-23(15-19-10-6-5-7-11-19)30-35-24(17-42-30)26(38)31-13-9-8-12-22(28(40)32-21)33-29(41)25-16-20(37)14-18(2)36(25)3/h5-7,10-11,14,16-17,21-23H,4,8-9,12-13,15H2,1-3H3,(H,31,38)(H,32,40)(H,33,41)(H,34,39)/t21-,22+,23+/m1/s1.
What are the key properties of 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]-1,6-dimethyl-4-oxopyridine-2-carboxamide?
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]-1,6-dimethyl-4-oxopyridine-2-carboxamide has a molecular weight of 592.72 g/mol, XLogP of 2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1,6-dimethyl-4-oxopyridine-2-carboxamide is sourced from PubChem (CID 169411165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).