(2S)-1-[2-[[(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide

C25H28N8O5 — CID 118953256

About (2S)-1-[2-[[(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide

(2S)-1-[2-[[(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide (PubChem CID 118953256) has the molecular formula C25H28N8O5 and a molecular weight of 520.55 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
• PubChem CID: 118953256
• Molecular Formula: C25H28N8O5
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.22
• IUPAC Name: (2S)-1-[2-[[(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
• SMILES: C[C@@H](O)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1
• InChI: InChI=1S/C25H28N8O5/c1-15(34)23(28-21(35)11-16-7-3-2-4-8-16)25(38)27-14-22(36)33-18-10-6-5-9-17(18)12-19(33)24(37)26-13-20-29-31-32-30-20/h2-10,15,19,23,34H,11-14H2,1H3,(H,26,37)(H,27,38)(H,28,35)(H,29,30,31,32)/t15-,19+,23+/m1/s1
• InChIKey: WSONLXXWBUVQFN-VVWXKSFDSA-N
• XLogP: -1.00
• TPSA: 182.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide?

The IUPAC name of (2S)-1-[2-[[(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide (CID 118953256) is (2S)-1-[2-[[(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[[(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[[(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide is C[C@@H](O)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1.

What is the InChIKey of (2S)-1-[2-[[(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide?

The InChIKey is WSONLXXWBUVQFN-VVWXKSFDSA-N. The full InChI is InChI=1S/C25H28N8O5/c1-15(34)23(28-21(35)11-16-7-3-2-4-8-16)25(38)27-14-22(36)33-18-10-6-5-9-17(18)12-19(33)24(37)26-13-20-29-31-32-30-20/h2-10,15,19,23,34H,11-14H2,1H3,(H,26,37)(H,27,38)(H,28,35)(H,29,30,31,32)/t15-,19+,23+/m1/s1.

What are the key properties of (2S)-1-[2-[[(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide?

(2S)-1-[2-[[(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide has a molecular weight of 520.55 g/mol, XLogP of -1.00, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 118953256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).