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

C30H35N7O6S — CID 169419629

IUPACmethyl 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
SMILESCOC(=O)c1cnc(C(=O)N[C@H]2CCCCNC(=O)[C@@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@@H](C(C)C)NC2=O)cn1
InChIInChI=1S/C30H35N7O6S/c1-17(2)24-29-36-23(16-44-29)28(41)35-20(13-18-9-5-4-6-10-18)25(38)31-12-8-7-11-19(26(39)37-24)34-27(40)21-14-33-22(15-32-21)30(42)43-3/h4-6,9-10,14-17,19-20,24H,7-8,11-13H2,1-3H3,(H,31,38)(H,34,40)(H,35,41)(H,37,39)/t19-,20+,24+/m0/s1
InChIKeySBBIKVOFWGAEAX-DCLXLUIPSA-N
MW621.72 g/mol
LogP1.97
Rot. Bonds6

About 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

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 (PubChem CID 169419629) has the molecular formula C30H35N7O6S and a molecular weight of 621.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID169419629
Molecular FormulaC30H35N7O6S
Molecular Weight621.72 g/mol
Exact Mass621.24
IUPAC Namemethyl 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
SMILESCOC(=O)c1cnc(C(=O)N[C@H]2CCCCNC(=O)[C@@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@@H](C(C)C)NC2=O)cn1
InChIInChI=1S/C30H35N7O6S/c1-17(2)24-29-36-23(16-44-29)28(41)35-20(13-18-9-5-4-6-10-18)25(38)31-12-8-7-11-19(26(39)37-24)34-27(40)21-14-33-22(15-32-21)30(42)43-3/h4-6,9-10,14-17,19-20,24H,7-8,11-13H2,1-3H3,(H,31,38)(H,34,40)(H,35,41)(H,37,39)/t19-,20+,24+/m0/s1
InChIKeySBBIKVOFWGAEAX-DCLXLUIPSA-N
XLogP1.97
TPSA181.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.72
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

(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
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
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]-1,6-dimethyl-4-oxopyridine-2-carboxamide
CID 169411165
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
(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
(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
(4S)-18-benzyl-14-(piperidine-4-carbonyl)-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 154923851
(4S,18S)-18-benzyl-14-[1-(2-methoxyethyl)piperidine-4-carbonyl]-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 138378274
2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
CID 70718250

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cnc(C(=O)N[C@H]2CCCCNC(=O)[C@@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@@H](C(C)C)NC2=O)cn1.
What is the InChIKey of 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?
The InChIKey is SBBIKVOFWGAEAX-DCLXLUIPSA-N. The full InChI is InChI=1S/C30H35N7O6S/c1-17(2)24-29-36-23(16-44-29)28(41)35-20(13-18-9-5-4-6-10-18)25(38)31-12-8-7-11-19(26(39)37-24)34-27(40)21-14-33-22(15-32-21)30(42)43-3/h4-6,9-10,14-17,19-20,24H,7-8,11-13H2,1-3H3,(H,31,38)(H,34,40)(H,35,41)(H,37,39)/t19-,20+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 621.72 g/mol, XLogP of 1.97, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169419629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).