(3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid

C19H21N5O5 — CID 68651226

IUPAC(3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCOC(=O)c1cccc(-c2cnc(N)c(C(=O)N[C@H]3CCCN(C(=O)O)C3)n2)c1
InChIInChI=1S/C19H21N5O5/c1-29-18(26)12-5-2-4-11(8-12)14-9-21-16(20)15(23-14)17(25)22-13-6-3-7-24(10-13)19(27)28/h2,4-5,8-9,13H,3,6-7,10H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/t13-/m0/s1
InChIKeyYBXZXHJWDOAENG-ZDUSSCGKSA-N
MW399.41 g/mol
LogP1.38
Rot. Bonds4

About (3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid

(3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 68651226) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is (3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID68651226
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name(3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCOC(=O)c1cccc(-c2cnc(N)c(C(=O)N[C@H]3CCCN(C(=O)O)C3)n2)c1
InChIInChI=1S/C19H21N5O5/c1-29-18(26)12-5-2-4-11(8-12)14-9-21-16(20)15(23-14)17(25)22-13-6-3-7-24(10-13)19(27)28/h2,4-5,8-9,13H,3,6-7,10H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/t13-/m0/s1
InChIKeyYBXZXHJWDOAENG-ZDUSSCGKSA-N
XLogP1.38
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid (CID 68651226) is (3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid is COC(=O)c1cccc(-c2cnc(N)c(C(=O)N[C@H]3CCCN(C(=O)O)C3)n2)c1.
What is the InChIKey of (3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is YBXZXHJWDOAENG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-29-18(26)12-5-2-4-11(8-12)14-9-21-16(20)15(23-14)17(25)22-13-6-3-7-24(10-13)19(27)28/h2,4-5,8-9,13H,3,6-7,10H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/t13-/m0/s1.
What are the key properties of (3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 399.41 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 68651226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).