(3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid

C27H33N6O4S+ — CID 67077463

IUPAC(3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CCCC[C@H](NC(=O)c2cc(-c3ccccc3)sc2NC(=O)Nc2cnccn2)C1
InChIInChI=1S/C27H32N6O4S/c1-27(2,3)33(26(36)37)14-8-7-11-19(17-33)30-23(34)20-15-21(18-9-5-4-6-10-18)38-24(20)32-25(35)31-22-16-28-12-13-29-22/h4-6,9-10,12-13,15-16,19H,7-8,11,14,17H2,1-3H3,(H3-,29,30,31,32,34,35,36,37)/p+1/t19-,33?/m0/s1
InChIKeyDVVNCMSDGWMDCV-LPEGZLAKSA-O
MW537.67 g/mol
LogP5.42
Rot. Bonds5

About (3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid

(3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid (PubChem CID 67077463) has the molecular formula C27H33N6O4S+ and a molecular weight of 537.67 g/mol. Its IUPAC name is (3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid
PubChem CID67077463
Molecular FormulaC27H33N6O4S+
Molecular Weight537.67 g/mol
Exact Mass537.23
IUPAC Name(3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CCCC[C@H](NC(=O)c2cc(-c3ccccc3)sc2NC(=O)Nc2cnccn2)C1
InChIInChI=1S/C27H32N6O4S/c1-27(2,3)33(26(36)37)14-8-7-11-19(17-33)30-23(34)20-15-21(18-9-5-4-6-10-18)38-24(20)32-25(35)31-22-16-28-12-13-29-22/h4-6,9-10,12-13,15-16,19H,7-8,11,14,17H2,1-3H3,(H3-,29,30,31,32,34,35,36,37)/p+1/t19-,33?/m0/s1
InChIKeyDVVNCMSDGWMDCV-LPEGZLAKSA-O
XLogP5.42
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid?
The IUPAC name of (3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid (CID 67077463) is (3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid.
What is the SMILES notation for (3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid?
The canonical SMILES for (3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid is CC(C)(C)[N+]1(C(=O)O)CCCC[C@H](NC(=O)c2cc(-c3ccccc3)sc2NC(=O)Nc2cnccn2)C1.
What is the InChIKey of (3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid?
The InChIKey is DVVNCMSDGWMDCV-LPEGZLAKSA-O. The full InChI is InChI=1S/C27H32N6O4S/c1-27(2,3)33(26(36)37)14-8-7-11-19(17-33)30-23(34)20-15-21(18-9-5-4-6-10-18)38-24(20)32-25(35)31-22-16-28-12-13-29-22/h4-6,9-10,12-13,15-16,19H,7-8,11,14,17H2,1-3H3,(H3-,29,30,31,32,34,35,36,37)/p+1/t19-,33?/m0/s1.
What are the key properties of (3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid?
(3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid has a molecular weight of 537.67 g/mol, XLogP of 5.42, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-3-[[5-phenyl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]azepan-1-ium-1-carboxylic acid is sourced from PubChem (CID 67077463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).