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

C27H32N8O4 — CID 118953275

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

(2S)-1-[2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide (PubChem CID 118953275) has the molecular formula C27H32N8O4 and a molecular weight of 532.61 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-3,3-dimethyl-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)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
• PubChem CID: 118953275
• Molecular Formula: C27H32N8O4
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.25
• IUPAC Name: (2S)-1-[2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1
• InChI: InChI=1S/C27H32N8O4/c1-27(2,3)24(30-22(36)13-17-9-5-4-6-10-17)26(39)29-16-23(37)35-19-12-8-7-11-18(19)14-20(35)25(38)28-15-21-31-33-34-32-21/h4-12,20,24H,13-16H2,1-3H3,(H,28,38)(H,29,39)(H,30,36)(H,31,32,33,34)/t20-,24+/m0/s1
• InChIKey: GQMBDHMDRKYDBO-GBXCKJPGSA-N
• XLogP: 0.66
• TPSA: 162.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-3,3-dimethyl-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)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide (CID 118953275) is (2S)-1-[2-[[(2S)-3,3-dimethyl-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)-3,3-dimethyl-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)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide is CC(C)(C)[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)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide?

The InChIKey is GQMBDHMDRKYDBO-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H32N8O4/c1-27(2,3)24(30-22(36)13-17-9-5-4-6-10-17)26(39)29-16-23(37)35-19-12-8-7-11-18(19)14-20(35)25(38)28-15-21-31-33-34-32-21/h4-12,20,24H,13-16H2,1-3H3,(H,28,38)(H,29,39)(H,30,36)(H,31,32,33,34)/t20-,24+/m0/s1.

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

(2S)-1-[2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 0.66, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 118953275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).