2-[[1-carboxy-5-[[4-[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C69H100N10O18 — CID 163819614

About 2-[[1-carboxy-5-[[4-[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[[4-[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 163819614) has the molecular formula C69H100N10O18 and a molecular weight of 1357.61 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[4-[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-5-[[4-[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 163819614
• Molecular Formula: C69H100N10O18
• Molecular Weight: 1357.61 g/mol
• Exact Mass: 1356.72
• IUPAC Name: 2-[[1-carboxy-5-[[4-[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: CC(C)Cc1ccc(C(C)C(=O)NCCCCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCC2CCC(C(=O)CC(Cc3ccc4ccccc4c3)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)cc1
• InChI: InChI=1S/C69H100N10O18/c1-45(2)36-47-14-19-50(20-15-47)46(3)64(90)70-26-8-6-12-55(73-59(81)41-76-28-30-77(42-61(84)85)32-34-79(44-63(88)89)35-33-78(31-29-76)43-62(86)87)66(92)72-40-48-16-22-52(23-17-48)58(80)39-54(38-49-18-21-51-10-4-5-11-53(51)37-49)65(91)71-27-9-7-13-56(67(93)94)74-69(97)75-57(68(95)96)24-25-60(82)83/h4-5,10-11,14-15,18-21,37,45-46,48,52,54-57H,6-9,12-13,16-17,22-36,38-44H2,1-3H3,(H,70,90)(H,71,91)(H,72,92)(H,73,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,93,94)(H,95,96)(H2,74,75,97)
• InChIKey: OTSVMGHEUAFYTD-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 411.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.61
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[[4-[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[1-carboxy-5-[[4-[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 163819614) is 2-[[1-carboxy-5-[[4-[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[1-carboxy-5-[[4-[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[1-carboxy-5-[[4-[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is CC(C)Cc1ccc(C(C)C(=O)NCCCCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCC2CCC(C(=O)CC(Cc3ccc4ccccc4c3)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)cc1.

What is the InChIKey of 2-[[1-carboxy-5-[[4-[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is OTSVMGHEUAFYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H100N10O18/c1-45(2)36-47-14-19-50(20-15-47)46(3)64(90)70-26-8-6-12-55(73-59(81)41-76-28-30-77(42-61(84)85)32-34-79(44-63(88)89)35-33-78(31-29-76)43-62(86)87)66(92)72-40-48-16-22-52(23-17-48)58(80)39-54(38-49-18-21-51-10-4-5-11-53(51)37-49)65(91)71-27-9-7-13-56(67(93)94)74-69(97)75-57(68(95)96)24-25-60(82)83/h4-5,10-11,14-15,18-21,37,45-46,48,52,54-57H,6-9,12-13,16-17,22-36,38-44H2,1-3H3,(H,70,90)(H,71,91)(H,72,92)(H,73,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,93,94)(H,95,96)(H2,74,75,97).

What are the key properties of 2-[[1-carboxy-5-[[4-[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

2-[[1-carboxy-5-[[4-[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1357.61 g/mol, XLogP of 3.49, 39 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-5-[[4-[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 163819614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).