4-[[(2S,3S)-1-[[1,5-dioxo-5-phenylmethoxy-1-[2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C33H41N9O8 — CID 130277139

About 4-[[(2S,3S)-1-[[1,5-dioxo-5-phenylmethoxy-1-[2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S,3S)-1-[[1,5-dioxo-5-phenylmethoxy-1-[2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 130277139) has the molecular formula C33H41N9O8 and a molecular weight of 691.75 g/mol. Its IUPAC name is 4-[[(2S,3S)-1-[[1,5-dioxo-5-phenylmethoxy-1-[2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,3S)-1-[[1,5-dioxo-5-phenylmethoxy-1-[2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 130277139
• Molecular Formula: C33H41N9O8
• Molecular Weight: 691.75 g/mol
• Exact Mass: 691.31
• IUPAC Name: 4-[[(2S,3S)-1-[[1,5-dioxo-5-phenylmethoxy-1-[2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CCC(=O)O)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)N1c2ncccc2CC1C(=O)NCCc1nn[nH]n1
• InChI: InChI=1S/C33H41N9O8/c1-3-20(2)29(37-26(43)12-13-27(44)45)32(48)36-23(11-14-28(46)50-19-21-8-5-4-6-9-21)33(49)42-24(18-22-10-7-16-34-30(22)42)31(47)35-17-15-25-38-40-41-39-25/h4-10,16,20,23-24,29H,3,11-15,17-19H2,1-2H3,(H,35,47)(H,36,48)(H,37,43)(H,44,45)(H,38,39,40,41)/t20-,23?,24?,29-/m0/s1
• InChIKey: CLUHBXLCYPUIHJ-ZWPNKXLFSA-N
• XLogP: 0.62
• TPSA: 238.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.75
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-1-[[1,5-dioxo-5-phenylmethoxy-1-[2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2S,3S)-1-[[1,5-dioxo-5-phenylmethoxy-1-[2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 130277139) is 4-[[(2S,3S)-1-[[1,5-dioxo-5-phenylmethoxy-1-[2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2S,3S)-1-[[1,5-dioxo-5-phenylmethoxy-1-[2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2S,3S)-1-[[1,5-dioxo-5-phenylmethoxy-1-[2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)CCC(=O)O)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)N1c2ncccc2CC1C(=O)NCCc1nn[nH]n1.

What is the InChIKey of 4-[[(2S,3S)-1-[[1,5-dioxo-5-phenylmethoxy-1-[2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is CLUHBXLCYPUIHJ-ZWPNKXLFSA-N. The full InChI is InChI=1S/C33H41N9O8/c1-3-20(2)29(37-26(43)12-13-27(44)45)32(48)36-23(11-14-28(46)50-19-21-8-5-4-6-9-21)33(49)42-24(18-22-10-7-16-34-30(22)42)31(47)35-17-15-25-38-40-41-39-25/h4-10,16,20,23-24,29H,3,11-15,17-19H2,1-2H3,(H,35,47)(H,36,48)(H,37,43)(H,44,45)(H,38,39,40,41)/t20-,23?,24?,29-/m0/s1.

What are the key properties of 4-[[(2S,3S)-1-[[1,5-dioxo-5-phenylmethoxy-1-[2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

4-[[(2S,3S)-1-[[1,5-dioxo-5-phenylmethoxy-1-[2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 691.75 g/mol, XLogP of 0.62, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,3S)-1-[[1,5-dioxo-5-phenylmethoxy-1-[2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 130277139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).