1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid

C23H26N4O4 — CID 4838774

IUPAC1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C23H26N4O4/c1-3-13(2)20(22(29)27-10-6-9-19(27)23(30)31)26-21(28)17-11-15-14-7-4-5-8-16(14)25-18(15)12-24-17/h4-5,7-8,11-13,19-20,25H,3,6,9-10H2,1-2H3,(H,26,28)(H,30,31)
InChIKeyLGNCFJNIWSMQGI-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.94
Rot. Bonds6

About 1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid

1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 4838774) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID4838774
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C23H26N4O4/c1-3-13(2)20(22(29)27-10-6-9-19(27)23(30)31)26-21(28)17-11-15-14-7-4-5-8-16(14)25-18(15)12-24-17/h4-5,7-8,11-13,19-20,25H,3,6,9-10H2,1-2H3,(H,26,28)(H,30,31)
InChIKeyLGNCFJNIWSMQGI-UHFFFAOYSA-N
XLogP2.94
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S,3R)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 95372770
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18298390
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19941050
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19943440
methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate
CID 78302283
(2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 70359381
(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 10101090
3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid
CID 4839071
(2S)-1-[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 15511159
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4838770

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid (CID 4838774) is 1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LGNCFJNIWSMQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-3-13(2)20(22(29)27-10-6-9-19(27)23(30)31)26-21(28)17-11-15-14-7-4-5-8-16(14)25-18(15)12-24-17/h4-5,7-8,11-13,19-20,25H,3,6,9-10H2,1-2H3,(H,26,28)(H,30,31).
What are the key properties of 1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid?
1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 422.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4838774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).