(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C41H60N10O9 — CID 56661220

About (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 56661220) has the molecular formula C41H60N10O9 and a molecular weight of 836.99 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 56661220
• Molecular Formula: C41H60N10O9
• Molecular Weight: 836.99 g/mol
• Exact Mass: 836.45
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
• InChI: InChI=1S/C41H60N10O9/c1-8-22(5)34(39(57)49-32(41(59)60)15-25-18-44-28-13-11-10-12-27(25)28)51-40(58)35(23(6)9-2)50-38(56)31(17-33(42)53)48-36(54)29(14-21(3)4)47-37(55)30(46-24(7)52)16-26-19-43-20-45-26/h10-13,18-23,29-32,34-35,44H,8-9,14-17H2,1-7H3,(H2,42,53)(H,43,45)(H,46,52)(H,47,55)(H,48,54)(H,49,57)(H,50,56)(H,51,58)(H,59,60)/t22-,23-,29-,30-,31-,32-,34-,35-/m0/s1
• InChIKey: HIMUEQQIDWTVOU-CXDMSSIXSA-N
• XLogP: 0.70
• TPSA: 299.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.99
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 56661220) is (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)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)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is HIMUEQQIDWTVOU-CXDMSSIXSA-N. The full InChI is InChI=1S/C41H60N10O9/c1-8-22(5)34(39(57)49-32(41(59)60)15-25-18-44-28-13-11-10-12-27(25)28)51-40(58)35(23(6)9-2)50-38(56)31(17-33(42)53)48-36(54)29(14-21(3)4)47-37(55)30(46-24(7)52)16-26-19-43-20-45-26/h10-13,18-23,29-32,34-35,44H,8-9,14-17H2,1-7H3,(H2,42,53)(H,43,45)(H,46,52)(H,47,55)(H,48,54)(H,49,57)(H,50,56)(H,51,58)(H,59,60)/t22-,23-,29-,30-,31-,32-,34-,35-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 836.99 g/mol, XLogP of 0.70, 24 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 56661220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).