(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid

C59H86IN15O16 — CID 177120401

About (2S)-2-[[(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid

(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid (PubChem CID 177120401) has the molecular formula C59H86IN15O16 and a molecular weight of 1388.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid
• PubChem CID: 177120401
• Molecular Formula: C59H86IN15O16
• Molecular Weight: 1388.33 g/mol
• Exact Mass: 1387.54
• IUPAC Name: (2S)-2-[[(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]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)N[C@@H](CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](CCCCNC(=O)CCCCc2ccc(I)cc2)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C59H86IN15O16/c1-71-42(33-65-53-52(71)56(87)70-59(61)69-53)32-64-41-18-14-39(15-19-41)54(85)67-45(58(90)91)20-21-47(77)66-43(55(86)68-44(57(88)89)10-5-7-22-62-46(76)11-3-2-8-38-12-16-40(60)17-13-38)9-4-6-23-63-48(78)34-72-24-26-73(35-49(79)80)28-30-75(37-51(83)84)31-29-74(27-25-72)36-50(81)82/h12-19,42-45,64H,2-11,20-37H2,1H3,(H,62,76)(H,63,78)(H,66,77)(H,67,85)(H,68,86)(H,79,80)(H,81,82)(H,83,84)(H,88,89)(H,90,91)(H4,61,65,69,70,87)/t42-,43-,44-,45-/m0/s1
• InChIKey: FFZIKRQJBGMSNK-HRBFTXTFSA-N
• XLogP: -0.22
• TPSA: 444.03 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.33
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

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-[[(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid (CID 177120401) is (2S)-2-[[(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]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)N[C@@H](CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](CCCCNC(=O)CCCCc2ccc(I)cc2)C(=O)O)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid?

The InChIKey is FFZIKRQJBGMSNK-HRBFTXTFSA-N. The full InChI is InChI=1S/C59H86IN15O16/c1-71-42(33-65-53-52(71)56(87)70-59(61)69-53)32-64-41-18-14-39(15-19-41)54(85)67-45(58(90)91)20-21-47(77)66-43(55(86)68-44(57(88)89)10-5-7-22-62-46(76)11-3-2-8-38-12-16-40(60)17-13-38)9-4-6-23-63-48(78)34-72-24-26-73(35-49(79)80)28-30-75(37-51(83)84)31-29-74(27-25-72)36-50(81)82/h12-19,42-45,64H,2-11,20-37H2,1H3,(H,62,76)(H,63,78)(H,66,77)(H,67,85)(H,68,86)(H,79,80)(H,81,82)(H,83,84)(H,88,89)(H,90,91)(H4,61,65,69,70,87)/t42-,43-,44-,45-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid?

(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid has a molecular weight of 1388.33 g/mol, XLogP of -0.22, 36 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[5-(4-iodophenyl)pentanoylamino]hexanoic acid is sourced from PubChem (CID 177120401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).