(2S)-2-[4-aminobutyl-[2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid

C43H60IN11O9 — CID 177120398

About (2S)-2-[4-aminobutyl-[2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid

(2S)-2-[4-aminobutyl-[2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid (PubChem CID 177120398) has the molecular formula C43H60IN11O9 and a molecular weight of 1001.92 g/mol. Its IUPAC name is (2S)-2-[4-aminobutyl-[2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-aminobutyl-[2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid
• PubChem CID: 177120398
• Molecular Formula: C43H60IN11O9
• Molecular Weight: 1001.92 g/mol
• Exact Mass: 1001.36
• IUPAC Name: (2S)-2-[4-aminobutyl-[2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid
• SMILES: CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)NCC(=O)N(CCCCN)[C@@H](CCCCNC(=O)CCCCc2ccc(I)cc2)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C43H60IN11O9/c1-54-31(25-50-38-37(54)40(60)53-43(46)52-38)24-48-30-17-13-28(14-18-30)39(59)51-32(41(61)62)19-20-35(57)49-26-36(58)55(23-7-5-21-45)33(42(63)64)9-4-6-22-47-34(56)10-3-2-8-27-11-15-29(44)16-12-27/h11-18,31-33,48H,2-10,19-26,45H2,1H3,(H,47,56)(H,49,57)(H,51,59)(H,61,62)(H,63,64)(H4,46,50,52,53,60)/t31-,32-,33-/m0/s1
• InChIKey: FRRUTKWSNAAAAQ-ZDCRTTOTSA-N
• XLogP: 2.10
• TPSA: 307.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.92
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-aminobutyl-[2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid?

The IUPAC name of (2S)-2-[4-aminobutyl-[2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid (CID 177120398) is (2S)-2-[4-aminobutyl-[2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-[4-aminobutyl-[2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid?

The canonical SMILES for (2S)-2-[4-aminobutyl-[2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid is CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)NCC(=O)N(CCCCN)[C@@H](CCCCNC(=O)CCCCc2ccc(I)cc2)C(=O)O)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[4-aminobutyl-[2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid?

The InChIKey is FRRUTKWSNAAAAQ-ZDCRTTOTSA-N. The full InChI is InChI=1S/C43H60IN11O9/c1-54-31(25-50-38-37(54)40(60)53-43(46)52-38)24-48-30-17-13-28(14-18-30)39(59)51-32(41(61)62)19-20-35(57)49-26-36(58)55(23-7-5-21-45)33(42(63)64)9-4-6-22-47-34(56)10-3-2-8-27-11-15-29(44)16-12-27/h11-18,31-33,48H,2-10,19-26,45H2,1H3,(H,47,56)(H,49,57)(H,51,59)(H,61,62)(H,63,64)(H4,46,50,52,53,60)/t31-,32-,33-/m0/s1.

What are the key properties of (2S)-2-[4-aminobutyl-[2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid?

(2S)-2-[4-aminobutyl-[2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid has a molecular weight of 1001.92 g/mol, XLogP of 2.10, 27 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-aminobutyl-[2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid is sourced from PubChem (CID 177120398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).