trimethyl-[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-5-yl]azanium

C30H40N9O4+ — CID 118953362

About trimethyl-[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-5-yl]azanium

trimethyl-[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-5-yl]azanium (PubChem CID 118953362) has the molecular formula C30H40N9O4+ and a molecular weight of 590.71 g/mol. Its IUPAC name is trimethyl-[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-5-yl]azanium.

Molecular Properties

• Compound Name: trimethyl-[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-5-yl]azanium
• PubChem CID: 118953362
• Molecular Formula: C30H40N9O4+
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.32
• IUPAC Name: trimethyl-[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-5-yl]azanium
• SMILES: CC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(=O)N1c2ccc([N+](C)(C)C)cc2C[C@H]1C(=O)NCc1nn[nH]n1
• InChI: InChI=1S/C30H39N9O4/c1-6-19(2)28(33-26(40)14-20-10-8-7-9-11-20)30(43)32-18-27(41)38-23-13-12-22(39(3,4)5)15-21(23)16-24(38)29(42)31-17-25-34-36-37-35-25/h7-13,15,19,24,28H,6,14,16-18H2,1-5H3,(H3-,31,32,33,34,35,36,37,40,42,43)/p+1/t19-,24-,28-/m0/s1
• InChIKey: FVSDKBODFOYVPN-LLIYUYTPSA-O
• XLogP: 0.86
• TPSA: 162.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-5-yl]azanium?

The IUPAC name of trimethyl-[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-5-yl]azanium (CID 118953362) is trimethyl-[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-5-yl]azanium.

What is the SMILES notation for trimethyl-[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-5-yl]azanium?

The canonical SMILES for trimethyl-[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-5-yl]azanium is CC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(=O)N1c2ccc([N+](C)(C)C)cc2C[C@H]1C(=O)NCc1nn[nH]n1.

What is the InChIKey of trimethyl-[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-5-yl]azanium?

The InChIKey is FVSDKBODFOYVPN-LLIYUYTPSA-O. The full InChI is InChI=1S/C30H39N9O4/c1-6-19(2)28(33-26(40)14-20-10-8-7-9-11-20)30(43)32-18-27(41)38-23-13-12-22(39(3,4)5)15-21(23)16-24(38)29(42)31-17-25-34-36-37-35-25/h7-13,15,19,24,28H,6,14,16-18H2,1-5H3,(H3-,31,32,33,34,35,36,37,40,42,43)/p+1/t19-,24-,28-/m0/s1.

What are the key properties of trimethyl-[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-5-yl]azanium?

trimethyl-[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-5-yl]azanium has a molecular weight of 590.71 g/mol, XLogP of 0.86, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-5-yl]azanium is sourced from PubChem (CID 118953362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).