1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

C27H33N9O4 — CID 140801564

About 1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 140801564) has the molecular formula C27H33N9O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is 1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 140801564
• Molecular Formula: C27H33N9O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.27
• IUPAC Name: 1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1c2ncccc2CC1C(=O)NCc1nn[nH]n1
• InChI: InChI=1S/C27H33N9O4/c1-4-16(2)23(31-22(37)13-18-9-6-5-7-10-18)26(39)30-17(3)27(40)36-20(14-19-11-8-12-28-24(19)36)25(38)29-15-21-32-34-35-33-21/h5-12,16-17,20,23H,4,13-15H2,1-3H3,(H,29,38)(H,30,39)(H,31,37)(H,32,33,34,35)/t16-,17-,20?,23-/m0/s1
• InChIKey: URLSWAFKAJHCSQ-FXOKOUSTSA-N
• XLogP: 0.45
• TPSA: 174.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (CID 140801564) is 1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1c2ncccc2CC1C(=O)NCc1nn[nH]n1.

What is the InChIKey of 1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is URLSWAFKAJHCSQ-FXOKOUSTSA-N. The full InChI is InChI=1S/C27H33N9O4/c1-4-16(2)23(31-22(37)13-18-9-6-5-7-10-18)26(39)30-17(3)27(40)36-20(14-19-11-8-12-28-24(19)36)25(38)29-15-21-32-34-35-33-21/h5-12,16-17,20,23H,4,13-15H2,1-3H3,(H,29,38)(H,30,39)(H,31,37)(H,32,33,34,35)/t16-,17-,20?,23-/m0/s1.

What are the key properties of 1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?

1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 0.45, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 140801564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).