4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-[(2S)-2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid

C27H39N9O7 — CID 130276693

About 4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-[(2S)-2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid

4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-[(2S)-2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid (PubChem CID 130276693) has the molecular formula C27H39N9O7 and a molecular weight of 601.67 g/mol. Its IUPAC name is 4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-[(2S)-2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-[(2S)-2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
• PubChem CID: 130276693
• Molecular Formula: C27H39N9O7
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.30
• IUPAC Name: 4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-[(2S)-2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N1c2ncccc2C[C@H]1C(=O)NCCc1nn[nH]n1
• InChI: InChI=1S/C27H39N9O7/c1-6-15(2)21(31-26(42)43-27(3,4)5)24(40)30-17(9-10-20(37)38)25(41)36-18(14-16-8-7-12-28-22(16)36)23(39)29-13-11-19-32-34-35-33-19/h7-8,12,15,17-18,21H,6,9-11,13-14H2,1-5H3,(H,29,39)(H,30,40)(H,31,42)(H,37,38)(H,32,33,34,35)/t15-,17?,18-,21-/m0/s1
• InChIKey: VLRNRFIDQSHTBZ-HGIXPTRXSA-N
• XLogP: 0.50
• TPSA: 221.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-[(2S)-2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid?

The IUPAC name of 4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-[(2S)-2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid (CID 130276693) is 4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-[(2S)-2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid.

What is the SMILES notation for 4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-[(2S)-2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid?

The canonical SMILES for 4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-[(2S)-2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)N1c2ncccc2C[C@H]1C(=O)NCCc1nn[nH]n1.

What is the InChIKey of 4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-[(2S)-2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid?

The InChIKey is VLRNRFIDQSHTBZ-HGIXPTRXSA-N. The full InChI is InChI=1S/C27H39N9O7/c1-6-15(2)21(31-26(42)43-27(3,4)5)24(40)30-17(9-10-20(37)38)25(41)36-18(14-16-8-7-12-28-22(16)36)23(39)29-13-11-19-32-34-35-33-19/h7-8,12,15,17-18,21H,6,9-11,13-14H2,1-5H3,(H,29,39)(H,30,40)(H,31,42)(H,37,38)(H,32,33,34,35)/t15-,17?,18-,21-/m0/s1.

What are the key properties of 4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-[(2S)-2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid?

4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-[(2S)-2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid has a molecular weight of 601.67 g/mol, XLogP of 0.50, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-[(2S)-2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid is sourced from PubChem (CID 130276693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).