2-[[[1-carboxy-5-[[2-[[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]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]methylamino]pentanedioic acid

C68H101N11O17 — CID 162704068

About 2-[[[1-carboxy-5-[[2-[[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]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]methylamino]pentanedioic acid

2-[[[1-carboxy-5-[[2-[[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]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]methylamino]pentanedioic acid (PubChem CID 162704068) has the molecular formula C68H101N11O17 and a molecular weight of 1344.62 g/mol. Its IUPAC name is 2-[[[1-carboxy-5-[[2-[[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]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]methylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[[1-carboxy-5-[[2-[[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]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]methylamino]pentanedioic acid
• PubChem CID: 162704068
• Molecular Formula: C68H101N11O17
• Molecular Weight: 1344.62 g/mol
• Exact Mass: 1343.74
• IUPAC Name: 2-[[[1-carboxy-5-[[2-[[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]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]methylamino]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)NC(Cc3ccc4ccccc4c3)C(=O)NCCCCC(NCNC(CCC(=O)O)C(=O)O)C(=O)O)CC2)cc1
• InChI: InChI=1S/C68H101N11O17/c1-45(2)36-47-14-19-50(20-15-47)46(3)63(89)69-26-8-6-12-54(74-58(80)40-76-28-30-77(41-60(83)84)32-34-79(43-62(87)88)35-33-78(31-29-76)42-61(85)86)65(91)71-39-48-16-22-52(23-17-48)64(90)75-57(38-49-18-21-51-10-4-5-11-53(51)37-49)66(92)70-27-9-7-13-55(67(93)94)72-44-73-56(68(95)96)24-25-59(81)82/h4-5,10-11,14-15,18-21,37,45-46,48,52,54-57,72-73H,6-9,12-13,16-17,22-36,38-44H2,1-3H3,(H,69,89)(H,70,92)(H,71,91)(H,74,80)(H,75,90)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,93,94)(H,95,96)
• InChIKey: QHKVWQGTCHBEMQ-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 406.32 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.62
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-carboxy-5-[[2-[[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]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]methylamino]pentanedioic acid?

The IUPAC name of 2-[[[1-carboxy-5-[[2-[[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]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]methylamino]pentanedioic acid (CID 162704068) is 2-[[[1-carboxy-5-[[2-[[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]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]methylamino]pentanedioic acid.

What is the SMILES notation for 2-[[[1-carboxy-5-[[2-[[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]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]methylamino]pentanedioic acid?

The canonical SMILES for 2-[[[1-carboxy-5-[[2-[[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]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]methylamino]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)NC(Cc3ccc4ccccc4c3)C(=O)NCCCCC(NCNC(CCC(=O)O)C(=O)O)C(=O)O)CC2)cc1.

What is the InChIKey of 2-[[[1-carboxy-5-[[2-[[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]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]methylamino]pentanedioic acid?

The InChIKey is QHKVWQGTCHBEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H101N11O17/c1-45(2)36-47-14-19-50(20-15-47)46(3)63(89)69-26-8-6-12-54(74-58(80)40-76-28-30-77(41-60(83)84)32-34-79(43-62(87)88)35-33-78(31-29-76)42-61(85)86)65(91)71-39-48-16-22-52(23-17-48)64(90)75-57(38-49-18-21-51-10-4-5-11-53(51)37-49)66(92)70-27-9-7-13-55(67(93)94)72-44-73-56(68(95)96)24-25-59(81)82/h4-5,10-11,14-15,18-21,37,45-46,48,52,54-57,72-73H,6-9,12-13,16-17,22-36,38-44H2,1-3H3,(H,69,89)(H,70,92)(H,71,91)(H,74,80)(H,75,90)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,93,94)(H,95,96).

What are the key properties of 2-[[[1-carboxy-5-[[2-[[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]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]methylamino]pentanedioic acid?

2-[[[1-carboxy-5-[[2-[[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]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]methylamino]pentanedioic acid has a molecular weight of 1344.62 g/mol, XLogP of 2.23, 40 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[1-carboxy-5-[[2-[[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]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]methylamino]pentanedioic acid is sourced from PubChem (CID 162704068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).