(2S)-2-[[1-[(4-amino-2-methylpteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-7-[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]-2-(2H-tetrazol-5-yl)phenyl]-7-oxoheptanoic acid

C51H59N13O9 — CID 165021756

About (2S)-2-[[1-[(4-amino-2-methylpteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-7-[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]-2-(2H-tetrazol-5-yl)phenyl]-7-oxoheptanoic acid

(2S)-2-[[1-[(4-amino-2-methylpteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-7-[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]-2-(2H-tetrazol-5-yl)phenyl]-7-oxoheptanoic acid (PubChem CID 165021756) has the molecular formula C51H59N13O9 and a molecular weight of 998.11 g/mol. Its IUPAC name is (2S)-2-[[1-[(4-amino-2-methylpteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-7-[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]-2-(2H-tetrazol-5-yl)phenyl]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-[(4-amino-2-methylpteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-7-[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]-2-(2H-tetrazol-5-yl)phenyl]-7-oxoheptanoic acid
• PubChem CID: 165021756
• Molecular Formula: C51H59N13O9
• Molecular Weight: 998.11 g/mol
• Exact Mass: 997.46
• IUPAC Name: (2S)-2-[[1-[(4-amino-2-methylpteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-7-[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]-2-(2H-tetrazol-5-yl)phenyl]-7-oxoheptanoic acid
• SMILES: Cc1nc(N)c2nc(CN3CCc4cc(C(=O)N[C@@H](CCCCC(=O)c5ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5-c5nn[nH]n5)C(=O)O)ccc43)cnc2n1
• InChI: InChI=1S/C51H59N13O9/c1-28(2)37(25-35(65)10-6-5-9-20-64-43(68)17-18-44(64)69)50(71)54-29(3)42(67)23-31-13-15-36(38(22-31)47-59-61-62-60-47)41(66)12-8-7-11-39(51(72)73)58-49(70)33-14-16-40-32(24-33)19-21-63(40)27-34-26-53-48-45(57-34)46(52)55-30(4)56-48/h13-18,22,24,26,28-29,37,39H,5-12,19-21,23,25,27H2,1-4H3,(H,54,71)(H,58,70)(H,72,73)(H2,52,53,55,56)(H,59,60,61,62)/t29-,37-,39-/m0/s1
• InChIKey: LWMGGWONBQWALX-ADBHCOLPSA-N
• XLogP: 4.01
• TPSA: 319.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.11
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(4-amino-2-methylpteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-7-[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]-2-(2H-tetrazol-5-yl)phenyl]-7-oxoheptanoic acid?

The IUPAC name of (2S)-2-[[1-[(4-amino-2-methylpteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-7-[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]-2-(2H-tetrazol-5-yl)phenyl]-7-oxoheptanoic acid (CID 165021756) is (2S)-2-[[1-[(4-amino-2-methylpteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-7-[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]-2-(2H-tetrazol-5-yl)phenyl]-7-oxoheptanoic acid.

What is the SMILES notation for (2S)-2-[[1-[(4-amino-2-methylpteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-7-[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]-2-(2H-tetrazol-5-yl)phenyl]-7-oxoheptanoic acid?

The canonical SMILES for (2S)-2-[[1-[(4-amino-2-methylpteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-7-[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]-2-(2H-tetrazol-5-yl)phenyl]-7-oxoheptanoic acid is Cc1nc(N)c2nc(CN3CCc4cc(C(=O)N[C@@H](CCCCC(=O)c5ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5-c5nn[nH]n5)C(=O)O)ccc43)cnc2n1.

What is the InChIKey of (2S)-2-[[1-[(4-amino-2-methylpteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-7-[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]-2-(2H-tetrazol-5-yl)phenyl]-7-oxoheptanoic acid?

The InChIKey is LWMGGWONBQWALX-ADBHCOLPSA-N. The full InChI is InChI=1S/C51H59N13O9/c1-28(2)37(25-35(65)10-6-5-9-20-64-43(68)17-18-44(64)69)50(71)54-29(3)42(67)23-31-13-15-36(38(22-31)47-59-61-62-60-47)41(66)12-8-7-11-39(51(72)73)58-49(70)33-14-16-40-32(24-33)19-21-63(40)27-34-26-53-48-45(57-34)46(52)55-30(4)56-48/h13-18,22,24,26,28-29,37,39H,5-12,19-21,23,25,27H2,1-4H3,(H,54,71)(H,58,70)(H,72,73)(H2,52,53,55,56)(H,59,60,61,62)/t29-,37-,39-/m0/s1.

What are the key properties of (2S)-2-[[1-[(4-amino-2-methylpteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-7-[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]-2-(2H-tetrazol-5-yl)phenyl]-7-oxoheptanoic acid?

(2S)-2-[[1-[(4-amino-2-methylpteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-7-[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]-2-(2H-tetrazol-5-yl)phenyl]-7-oxoheptanoic acid has a molecular weight of 998.11 g/mol, XLogP of 4.01, 26 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-[(4-amino-2-methylpteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]-7-[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]-2-(2H-tetrazol-5-yl)phenyl]-7-oxoheptanoic acid is sourced from PubChem (CID 165021756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).