(2S)-2-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indole-5-carbonyl]amino]-3-(N-ethylanilino)propanoic acid

C27H27N7O3 — CID 59640216

IUPAC(2S)-2-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indole-5-carbonyl]amino]-3-(N-ethylanilino)propanoic acid
SMILESCCN(C[C@H](NC(=O)c1ccc2[nH]c(-c3cc(N)nc4nc(C)[nH]c34)cc2c1)C(=O)O)c1ccccc1
InChIInChI=1S/C27H27N7O3/c1-3-34(18-7-5-4-6-8-18)14-22(27(36)37)32-26(35)16-9-10-20-17(11-16)12-21(31-20)19-13-23(28)33-25-24(19)29-15(2)30-25/h4-13,22,31H,3,14H2,1-2H3,(H,32,35)(H,36,37)(H3,28,29,30,33)/t22-/m0/s1
InChIKeyNKSTZESQRQHGMF-QFIPXVFZSA-N
MW497.56 g/mol
LogP3.71
Rot. Bonds8

About (2S)-2-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indole-5-carbonyl]amino]-3-(N-ethylanilino)propanoic acid

(2S)-2-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indole-5-carbonyl]amino]-3-(N-ethylanilino)propanoic acid (PubChem CID 59640216) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is (2S)-2-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indole-5-carbonyl]amino]-3-(N-ethylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indole-5-carbonyl]amino]-3-(N-ethylanilino)propanoic acid
PubChem CID59640216
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name(2S)-2-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indole-5-carbonyl]amino]-3-(N-ethylanilino)propanoic acid
SMILESCCN(C[C@H](NC(=O)c1ccc2[nH]c(-c3cc(N)nc4nc(C)[nH]c34)cc2c1)C(=O)O)c1ccccc1
InChIInChI=1S/C27H27N7O3/c1-3-34(18-7-5-4-6-8-18)14-22(27(36)37)32-26(35)16-9-10-20-17(11-16)12-21(31-20)19-13-23(28)33-25-24(19)29-15(2)30-25/h4-13,22,31H,3,14H2,1-2H3,(H,32,35)(H,36,37)(H3,28,29,30,33)/t22-/m0/s1
InChIKeyNKSTZESQRQHGMF-QFIPXVFZSA-N
XLogP3.71
TPSA153.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indole-5-carbonyl]amino]-3-(N-ethylanilino)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indole-5-carbonyl]amino]-3-(N-ethylanilino)propanoic acid?
The IUPAC name of (2S)-2-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indole-5-carbonyl]amino]-3-(N-ethylanilino)propanoic acid (CID 59640216) is (2S)-2-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indole-5-carbonyl]amino]-3-(N-ethylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indole-5-carbonyl]amino]-3-(N-ethylanilino)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indole-5-carbonyl]amino]-3-(N-ethylanilino)propanoic acid is CCN(C[C@H](NC(=O)c1ccc2[nH]c(-c3cc(N)nc4nc(C)[nH]c34)cc2c1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indole-5-carbonyl]amino]-3-(N-ethylanilino)propanoic acid?
The InChIKey is NKSTZESQRQHGMF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-3-34(18-7-5-4-6-8-18)14-22(27(36)37)32-26(35)16-9-10-20-17(11-16)12-21(31-20)19-13-23(28)33-25-24(19)29-15(2)30-25/h4-13,22,31H,3,14H2,1-2H3,(H,32,35)(H,36,37)(H3,28,29,30,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indole-5-carbonyl]amino]-3-(N-ethylanilino)propanoic acid?
(2S)-2-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indole-5-carbonyl]amino]-3-(N-ethylanilino)propanoic acid has a molecular weight of 497.56 g/mol, XLogP of 3.71, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-amino-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)-1H-indole-5-carbonyl]amino]-3-(N-ethylanilino)propanoic acid is sourced from PubChem (CID 59640216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).