methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate

C24H30N6O6 — CID 7128130

IUPACmethyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2cccc(OC)c2)CCN1C(=O)c1cnccn1)C(C)C
InChIInChI=1S/C24H30N6O6/c1-14(2)19(23(33)36-4)29-21(31)20-17(8-11-30(20)22(32)18-13-25-9-10-26-18)28-24(34)27-15-6-5-7-16(12-15)35-3/h5-7,9-10,12-14,17,19-20H,8,11H2,1-4H3,(H,29,31)(H2,27,28,34)/t17-,19+,20-/m0/s1
InChIKeyHZSKTBBOZNDUAM-SXLOBPIMSA-N
MW498.54 g/mol
LogP1.20
Rot. Bonds8

About methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate

methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 7128130) has the molecular formula C24H30N6O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
PubChem CID7128130
Molecular FormulaC24H30N6O6
Molecular Weight498.54 g/mol
Exact Mass498.22
IUPAC Namemethyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2cccc(OC)c2)CCN1C(=O)c1cnccn1)C(C)C
InChIInChI=1S/C24H30N6O6/c1-14(2)19(23(33)36-4)29-21(31)20-17(8-11-30(20)22(32)18-13-25-9-10-26-18)28-24(34)27-15-6-5-7-16(12-15)35-3/h5-7,9-10,12-14,17,19-20H,8,11H2,1-4H3,(H,29,31)(H2,27,28,34)/t17-,19+,20-/m0/s1
InChIKeyHZSKTBBOZNDUAM-SXLOBPIMSA-N
XLogP1.20
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-propan-2-yloxyphenyl)pyrazine-2-carboxamide
CID 44516301
(2,5-Dimethoxy-phenyl)-carbamic acid (3R,5S)-5-((S)-1-formyl-propylcarbamoyl)-1-((R)-3-methyl-2-{(R)-3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-pyrrolidin-3-yl ester
CID 511150
pyrazinoyl-D-Val-D-Val-Hyp(Ph)(Ph)-Abu-al
CID 44353067
US11130748, Example 74
CID 129246905
N-[(1R)-1-[[(1R)-1-[(2S,4R)-2-(1-formylpropylcarbamoyl)-4-phenoxy-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]pyrazine-2-carboxamide
CID 511137
(5R)-N-(4-methoxyphenyl)-9-(pyrazine-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 3234340
N-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyrazine-2-carboxamide
CID 15954351
N-[3-(difluoromethoxy)phenyl]-1-(pyrazine-2-carbonyl)azetidine-3-carboxamide
CID 71785195
(3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide
CID 134809166
N-(3-methoxyphenyl)pyrazine-2-carboxamide
CID 760353
methyl (2R)-2-[[(2S,4S)-4-[(4-methoxyphenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 7127963
(2S,4S)-N-(2-amino-2-oxoethyl)-4-[(3-methoxyphenyl)carbamoylamino]-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 7127973

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (CID 7128130) is methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2cccc(OC)c2)CCN1C(=O)c1cnccn1)C(C)C.
What is the InChIKey of methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The InChIKey is HZSKTBBOZNDUAM-SXLOBPIMSA-N. The full InChI is InChI=1S/C24H30N6O6/c1-14(2)19(23(33)36-4)29-21(31)20-17(8-11-30(20)22(32)18-13-25-9-10-26-18)28-24(34)27-15-6-5-7-16(12-15)35-3/h5-7,9-10,12-14,17,19-20H,8,11H2,1-4H3,(H,29,31)(H2,27,28,34)/t17-,19+,20-/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 498.54 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S,3S)-3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 7128130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).