1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid

C22H29N3O5 — CID 7554262

IUPAC1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)C(C)C)n2C
InChIInChI=1S/C22H29N3O5/c1-13(2)19(21(27)25-9-7-14(8-10-25)22(28)29)23-20(26)18-12-15-11-16(30-4)5-6-17(15)24(18)3/h5-6,11-14,19H,7-10H2,1-4H3,(H,23,26)(H,28,29)/t19-/m0/s1
InChIKeyOKOBPBORQNJRTL-IBGZPJMESA-N
MW415.49 g/mol
LogP2.26
Rot. Bonds6

About 1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid

1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid (PubChem CID 7554262) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
PubChem CID7554262
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)C(C)C)n2C
InChIInChI=1S/C22H29N3O5/c1-13(2)19(21(27)25-9-7-14(8-10-25)22(28)29)23-20(26)18-12-15-11-16(30-4)5-6-17(15)24(18)3/h5-6,11-14,19H,7-10H2,1-4H3,(H,23,26)(H,28,29)/t19-/m0/s1
InChIKeyOKOBPBORQNJRTL-IBGZPJMESA-N
XLogP2.26
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid (CID 7554262) is 1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid is COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)C(C)C)n2C.
What is the InChIKey of 1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid?
The InChIKey is OKOBPBORQNJRTL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N3O5/c1-13(2)19(21(27)25-9-7-14(8-10-25)22(28)29)23-20(26)18-12-15-11-16(30-4)5-6-17(15)24(18)3/h5-6,11-14,19H,7-10H2,1-4H3,(H,23,26)(H,28,29)/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid?
1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 7554262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).