[(2S,3S)-1-[[1,4-dioxo-4-(2H-tetrazol-5-ylmethylamino)-1-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]butan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid

C23H30N14O6 — CID 130275842

About [(2S,3S)-1-[[1,4-dioxo-4-(2H-tetrazol-5-ylmethylamino)-1-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]butan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid

[(2S,3S)-1-[[1,4-dioxo-4-(2H-tetrazol-5-ylmethylamino)-1-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]butan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 130275842) has the molecular formula C23H30N14O6 and a molecular weight of 598.59 g/mol. Its IUPAC name is [(2S,3S)-1-[[1,4-dioxo-4-(2H-tetrazol-5-ylmethylamino)-1-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]butan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3S)-1-[[1,4-dioxo-4-(2H-tetrazol-5-ylmethylamino)-1-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]butan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
• PubChem CID: 130275842
• Molecular Formula: C23H30N14O6
• Molecular Weight: 598.59 g/mol
• Exact Mass: 598.25
• IUPAC Name: [(2S,3S)-1-[[1,4-dioxo-4-(2H-tetrazol-5-ylmethylamino)-1-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]butan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)O)C(=O)NC(CC(=O)NCc1nn[nH]n1)C(=O)N1c2ncccc2CC1C(=O)NCc1nn[nH]n1
• InChI: InChI=1S/C23H30N14O6/c1-3-11(2)18(28-23(42)43)21(40)27-13(8-17(38)25-9-15-29-33-34-30-15)22(41)37-14(7-12-5-4-6-24-19(12)37)20(39)26-10-16-31-35-36-32-16/h4-6,11,13-14,18,28H,3,7-10H2,1-2H3,(H,25,38)(H,26,39)(H,27,40)(H,42,43)(H,29,30,33,34)(H,31,32,35,36)/t11-,13?,14?,18-/m0/s1
• InChIKey: SUOOENMNVIIIPJ-GWZBQHQKSA-N
• XLogP: -2.44
• TPSA: 278.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.59
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[[1,4-dioxo-4-(2H-tetrazol-5-ylmethylamino)-1-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]butan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid?

The IUPAC name of [(2S,3S)-1-[[1,4-dioxo-4-(2H-tetrazol-5-ylmethylamino)-1-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]butan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid (CID 130275842) is [(2S,3S)-1-[[1,4-dioxo-4-(2H-tetrazol-5-ylmethylamino)-1-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]butan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3S)-1-[[1,4-dioxo-4-(2H-tetrazol-5-ylmethylamino)-1-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]butan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3S)-1-[[1,4-dioxo-4-(2H-tetrazol-5-ylmethylamino)-1-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]butan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid is CC[C@H](C)[C@H](NC(=O)O)C(=O)NC(CC(=O)NCc1nn[nH]n1)C(=O)N1c2ncccc2CC1C(=O)NCc1nn[nH]n1.

What is the InChIKey of [(2S,3S)-1-[[1,4-dioxo-4-(2H-tetrazol-5-ylmethylamino)-1-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]butan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid?

The InChIKey is SUOOENMNVIIIPJ-GWZBQHQKSA-N. The full InChI is InChI=1S/C23H30N14O6/c1-3-11(2)18(28-23(42)43)21(40)27-13(8-17(38)25-9-15-29-33-34-30-15)22(41)37-14(7-12-5-4-6-24-19(12)37)20(39)26-10-16-31-35-36-32-16/h4-6,11,13-14,18,28H,3,7-10H2,1-2H3,(H,25,38)(H,26,39)(H,27,40)(H,42,43)(H,29,30,33,34)(H,31,32,35,36)/t11-,13?,14?,18-/m0/s1.

What are the key properties of [(2S,3S)-1-[[1,4-dioxo-4-(2H-tetrazol-5-ylmethylamino)-1-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]butan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid?

[(2S,3S)-1-[[1,4-dioxo-4-(2H-tetrazol-5-ylmethylamino)-1-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]butan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 598.59 g/mol, XLogP of -2.44, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-1-[[1,4-dioxo-4-(2H-tetrazol-5-ylmethylamino)-1-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]butan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 130275842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).