3-[4-[(2R)-2-amino-4-[(3R)-3-(methylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutyl]-3-fluorophenyl]oxirane-2-carboxylic acid

C26H27FN4O5 — CID 155249093

IUPAC3-[4-[(2R)-2-amino-4-[(3R)-3-(methylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutyl]-3-fluorophenyl]oxirane-2-carboxylic acid
SMILESCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)C[C@H](N)Cc1ccc(C2OC2C(=O)O)cc1F
InChIInChI=1S/C26H27FN4O5/c1-29-25(33)21-11-17-16-4-2-3-5-19(16)30-20(17)12-31(21)22(32)10-15(28)8-13-6-7-14(9-18(13)27)23-24(36-23)26(34)35/h2-7,9,15,21,23-24,30H,8,10-12,28H2,1H3,(H,29,33)(H,34,35)/t15-,21-,23?,24?/m1/s1
InChIKeyRVKSHEMKGVOAAG-PVHSMBHVSA-N
MW494.52 g/mol
LogP1.79
Rot. Bonds7

About 3-[4-[(2R)-2-amino-4-[(3R)-3-(methylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutyl]-3-fluorophenyl]oxirane-2-carboxylic acid

3-[4-[(2R)-2-amino-4-[(3R)-3-(methylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutyl]-3-fluorophenyl]oxirane-2-carboxylic acid (PubChem CID 155249093) has the molecular formula C26H27FN4O5 and a molecular weight of 494.52 g/mol. Its IUPAC name is 3-[4-[(2R)-2-amino-4-[(3R)-3-(methylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutyl]-3-fluorophenyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(2R)-2-amino-4-[(3R)-3-(methylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutyl]-3-fluorophenyl]oxirane-2-carboxylic acid
PubChem CID155249093
Molecular FormulaC26H27FN4O5
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name3-[4-[(2R)-2-amino-4-[(3R)-3-(methylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutyl]-3-fluorophenyl]oxirane-2-carboxylic acid
SMILESCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)C[C@H](N)Cc1ccc(C2OC2C(=O)O)cc1F
InChIInChI=1S/C26H27FN4O5/c1-29-25(33)21-11-17-16-4-2-3-5-19(16)30-20(17)12-31(21)22(32)10-15(28)8-13-6-7-14(9-18(13)27)23-24(36-23)26(34)35/h2-7,9,15,21,23-24,30H,8,10-12,28H2,1H3,(H,29,33)(H,34,35)/t15-,21-,23?,24?/m1/s1
InChIKeyRVKSHEMKGVOAAG-PVHSMBHVSA-N
XLogP1.79
TPSA141.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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(3S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 46206426
2-[3-[(2,1,3-benzothiadiazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
CID 78133142
2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
CID 25177344
methyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 4834828
(3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 46201882
(3R)-2-[3-[(7,7a-dihydro-3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
CID 134315968
ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate
CID 87250756
N-methyl-2-[5-[(quinoxalin-6-ylamino)methyl]-1H-imidazole-4-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
CID 78140882
3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 143059637
(2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid
CID 87250734
2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid
CID 140606386

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-2-amino-4-[(3R)-3-(methylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutyl]-3-fluorophenyl]oxirane-2-carboxylic acid?
The IUPAC name of 3-[4-[(2R)-2-amino-4-[(3R)-3-(methylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutyl]-3-fluorophenyl]oxirane-2-carboxylic acid (CID 155249093) is 3-[4-[(2R)-2-amino-4-[(3R)-3-(methylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutyl]-3-fluorophenyl]oxirane-2-carboxylic acid.
What is the SMILES notation for 3-[4-[(2R)-2-amino-4-[(3R)-3-(methylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutyl]-3-fluorophenyl]oxirane-2-carboxylic acid?
The canonical SMILES for 3-[4-[(2R)-2-amino-4-[(3R)-3-(methylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutyl]-3-fluorophenyl]oxirane-2-carboxylic acid is CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)C[C@H](N)Cc1ccc(C2OC2C(=O)O)cc1F.
What is the InChIKey of 3-[4-[(2R)-2-amino-4-[(3R)-3-(methylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutyl]-3-fluorophenyl]oxirane-2-carboxylic acid?
The InChIKey is RVKSHEMKGVOAAG-PVHSMBHVSA-N. The full InChI is InChI=1S/C26H27FN4O5/c1-29-25(33)21-11-17-16-4-2-3-5-19(16)30-20(17)12-31(21)22(32)10-15(28)8-13-6-7-14(9-18(13)27)23-24(36-23)26(34)35/h2-7,9,15,21,23-24,30H,8,10-12,28H2,1H3,(H,29,33)(H,34,35)/t15-,21-,23?,24?/m1/s1.
What are the key properties of 3-[4-[(2R)-2-amino-4-[(3R)-3-(methylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutyl]-3-fluorophenyl]oxirane-2-carboxylic acid?
3-[4-[(2R)-2-amino-4-[(3R)-3-(methylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutyl]-3-fluorophenyl]oxirane-2-carboxylic acid has a molecular weight of 494.52 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-2-amino-4-[(3R)-3-(methylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutyl]-3-fluorophenyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 155249093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).