(2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2E)-2-phenylmethoxyiminoacetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoic acid

C41H57N7O8 — CID 177482784

About (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2E)-2-phenylmethoxyiminoacetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2E)-2-phenylmethoxyiminoacetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 177482784) has the molecular formula C41H57N7O8 and a molecular weight of 775.95 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2E)-2-phenylmethoxyiminoacetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2E)-2-phenylmethoxyiminoacetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoic acid
• PubChem CID: 177482784
• Molecular Formula: C41H57N7O8
• Molecular Weight: 775.95 g/mol
• Exact Mass: 775.43
• IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2E)-2-phenylmethoxyiminoacetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)/C=N/OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
• InChI: InChI=1S/C41H57N7O8/c1-8-25(5)35(39(52)46-33(41(54)55)20-29-21-42-31-18-14-13-17-30(29)31)48-40(53)36(26(6)9-2)47-37(50)27(7)44-38(51)32(19-24(3)4)45-34(49)22-43-56-23-28-15-11-10-12-16-28/h10-18,21-22,24-27,32-33,35-36,42H,8-9,19-20,23H2,1-7H3,(H,44,51)(H,45,49)(H,46,52)(H,47,50)(H,48,53)(H,54,55)/b43-22+/t25-,26-,27-,32-,33-,35-,36-/m0/s1
• InChIKey: CHJHGNFRFAWCQX-VNWSSKEGSA-N
• XLogP: 3.58
• TPSA: 220.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.95
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2E)-2-phenylmethoxyiminoacetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2E)-2-phenylmethoxyiminoacetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoic acid (CID 177482784) is (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2E)-2-phenylmethoxyiminoacetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2E)-2-phenylmethoxyiminoacetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2E)-2-phenylmethoxyiminoacetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)/C=N/OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC.

What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2E)-2-phenylmethoxyiminoacetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoic acid?

The InChIKey is CHJHGNFRFAWCQX-VNWSSKEGSA-N. The full InChI is InChI=1S/C41H57N7O8/c1-8-25(5)35(39(52)46-33(41(54)55)20-29-21-42-31-18-14-13-17-30(29)31)48-40(53)36(26(6)9-2)47-37(50)27(7)44-38(51)32(19-24(3)4)45-34(49)22-43-56-23-28-15-11-10-12-16-28/h10-18,21-22,24-27,32-33,35-36,42H,8-9,19-20,23H2,1-7H3,(H,44,51)(H,45,49)(H,46,52)(H,47,50)(H,48,53)(H,54,55)/b43-22+/t25-,26-,27-,32-,33-,35-,36-/m0/s1.

What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2E)-2-phenylmethoxyiminoacetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoic acid?

(2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2E)-2-phenylmethoxyiminoacetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 775.95 g/mol, XLogP of 3.58, 22 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2E)-2-phenylmethoxyiminoacetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 177482784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).