(2S,4S)-N-(2-amino-2-oxoethyl)-4-[(3-methoxyphenyl)carbamoylamino]-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide

C21H25N7O5 — CID 7127973

IUPAC(2S,4S)-N-(2-amino-2-oxoethyl)-4-[(3-methoxyphenyl)carbamoylamino]-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(NC(=O)N[C@H]2C[C@@H](C(=O)N(C)CC(N)=O)N(C(=O)c3cnccn3)C2)c1
InChIInChI=1S/C21H25N7O5/c1-27(12-18(22)29)20(31)17-9-14(11-28(17)19(30)16-10-23-6-7-24-16)26-21(32)25-13-4-3-5-15(8-13)33-2/h3-8,10,14,17H,9,11-12H2,1-2H3,(H2,22,29)(H2,25,26,32)/t14-,17-/m0/s1
InChIKeyHOGQANOPWYELBX-YOEHRIQHSA-N
MW455.48 g/mol
LogP-0.17
Rot. Bonds7

About (2S,4S)-N-(2-amino-2-oxoethyl)-4-[(3-methoxyphenyl)carbamoylamino]-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide

(2S,4S)-N-(2-amino-2-oxoethyl)-4-[(3-methoxyphenyl)carbamoylamino]-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 7127973) has the molecular formula C21H25N7O5 and a molecular weight of 455.48 g/mol. Its IUPAC name is (2S,4S)-N-(2-amino-2-oxoethyl)-4-[(3-methoxyphenyl)carbamoylamino]-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(2-amino-2-oxoethyl)-4-[(3-methoxyphenyl)carbamoylamino]-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID7127973
Molecular FormulaC21H25N7O5
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC Name(2S,4S)-N-(2-amino-2-oxoethyl)-4-[(3-methoxyphenyl)carbamoylamino]-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(NC(=O)N[C@H]2C[C@@H](C(=O)N(C)CC(N)=O)N(C(=O)c3cnccn3)C2)c1
InChIInChI=1S/C21H25N7O5/c1-27(12-18(22)29)20(31)17-9-14(11-28(17)19(30)16-10-23-6-7-24-16)26-21(32)25-13-4-3-5-15(8-13)33-2/h3-8,10,14,17H,9,11-12H2,1-2H3,(H2,22,29)(H2,25,26,32)/t14-,17-/m0/s1
InChIKeyHOGQANOPWYELBX-YOEHRIQHSA-N
XLogP-0.17
TPSA159.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(2-amino-2-oxoethyl)-4-[(3-methoxyphenyl)carbamoylamino]-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(2-amino-2-oxoethyl)-4-[(3-methoxyphenyl)carbamoylamino]-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide (CID 7127973) is (2S,4S)-N-(2-amino-2-oxoethyl)-4-[(3-methoxyphenyl)carbamoylamino]-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(2-amino-2-oxoethyl)-4-[(3-methoxyphenyl)carbamoylamino]-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(2-amino-2-oxoethyl)-4-[(3-methoxyphenyl)carbamoylamino]-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide is COc1cccc(NC(=O)N[C@H]2C[C@@H](C(=O)N(C)CC(N)=O)N(C(=O)c3cnccn3)C2)c1.
What is the InChIKey of (2S,4S)-N-(2-amino-2-oxoethyl)-4-[(3-methoxyphenyl)carbamoylamino]-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is HOGQANOPWYELBX-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H25N7O5/c1-27(12-18(22)29)20(31)17-9-14(11-28(17)19(30)16-10-23-6-7-24-16)26-21(32)25-13-4-3-5-15(8-13)33-2/h3-8,10,14,17H,9,11-12H2,1-2H3,(H2,22,29)(H2,25,26,32)/t14-,17-/m0/s1.
What are the key properties of (2S,4S)-N-(2-amino-2-oxoethyl)-4-[(3-methoxyphenyl)carbamoylamino]-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?
(2S,4S)-N-(2-amino-2-oxoethyl)-4-[(3-methoxyphenyl)carbamoylamino]-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 455.48 g/mol, XLogP of -0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(2-amino-2-oxoethyl)-4-[(3-methoxyphenyl)carbamoylamino]-N-methyl-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 7127973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).