6-methoxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide

C29H35N7O5 — CID 118953481

About 6-methoxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide

6-methoxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide (PubChem CID 118953481) has the molecular formula C29H35N7O5 and a molecular weight of 561.64 g/mol. Its IUPAC name is 6-methoxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide.

Molecular Properties

• Compound Name: 6-methoxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide
• PubChem CID: 118953481
• Molecular Formula: C29H35N7O5
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.27
• IUPAC Name: 6-methoxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(=O)N1c2cc(OC)ccc2CC1C(=O)NCc1cn[nH]n1
• InChI: InChI=1S/C29H35N7O5/c1-4-18(2)27(33-25(37)12-19-8-6-5-7-9-19)29(40)31-17-26(38)36-23-14-22(41-3)11-10-20(23)13-24(36)28(39)30-15-21-16-32-35-34-21/h5-11,14,16,18,24,27H,4,12-13,15,17H2,1-3H3,(H,30,39)(H,31,40)(H,33,37)(H,32,34,35)/t18-,24?,27-/m0/s1
• InChIKey: OXZAMQJDKXAZIW-WKFUXZDWSA-N
• XLogP: 1.28
• TPSA: 158.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide?

The IUPAC name of 6-methoxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide (CID 118953481) is 6-methoxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide.

What is the SMILES notation for 6-methoxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide?

The canonical SMILES for 6-methoxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide is CC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(=O)N1c2cc(OC)ccc2CC1C(=O)NCc1cn[nH]n1.

What is the InChIKey of 6-methoxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide?

The InChIKey is OXZAMQJDKXAZIW-WKFUXZDWSA-N. The full InChI is InChI=1S/C29H35N7O5/c1-4-18(2)27(33-25(37)12-19-8-6-5-7-9-19)29(40)31-17-26(38)36-23-14-22(41-3)11-10-20(23)13-24(36)28(39)30-15-21-16-32-35-34-21/h5-11,14,16,18,24,27H,4,12-13,15,17H2,1-3H3,(H,30,39)(H,31,40)(H,33,37)(H,32,34,35)/t18-,24?,27-/m0/s1.

What are the key properties of 6-methoxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide?

6-methoxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 1.28, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 118953481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).