2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid

C49H83N9O15 — CID 175998877

About 2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid

2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid (PubChem CID 175998877) has the molecular formula C49H83N9O15 and a molecular weight of 1038.25 g/mol. Its IUPAC name is 2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid
• PubChem CID: 175998877
• Molecular Formula: C49H83N9O15
• Molecular Weight: 1038.25 g/mol
• Exact Mass: 1037.60
• IUPAC Name: 2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid
• SMILES: CC(C)Cc1ccc(CC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC(=O)CCOCCOCCOCCN)C(=O)O)cc1
• InChI: InChI=1S/C49H83N9O15/c1-37(2)31-38-9-11-39(12-10-38)32-43(60)51-15-6-4-8-41(49(69)70)54-48(68)40(53-42(59)13-25-71-27-29-73-30-28-72-26-14-50)7-3-5-16-52-44(61)33-55-17-19-56(34-45(62)63)21-23-58(36-47(66)67)24-22-57(20-18-55)35-46(64)65/h9-12,37,40-41H,3-8,13-36,50H2,1-2H3,(H,51,60)(H,52,61)(H,53,59)(H,54,68)(H,62,63)(H,64,65)(H,66,67)(H,69,70)
• InChIKey: MMLRBGBMXPYPOE-UHFFFAOYSA-N
• XLogP: -1.07
• TPSA: 332.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.25
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	9
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-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid?

The IUPAC name of 2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid (CID 175998877) is 2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid.

What is the SMILES notation for 2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid?

The canonical SMILES for 2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid is CC(C)Cc1ccc(CC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC(=O)CCOCCOCCOCCN)C(=O)O)cc1.

What is the InChIKey of 2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid?

The InChIKey is MMLRBGBMXPYPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H83N9O15/c1-37(2)31-38-9-11-39(12-10-38)32-43(60)51-15-6-4-8-41(49(69)70)54-48(68)40(53-42(59)13-25-71-27-29-73-30-28-72-26-14-50)7-3-5-16-52-44(61)33-55-17-19-56(34-45(62)63)21-23-58(36-47(66)67)24-22-57(20-18-55)35-46(64)65/h9-12,37,40-41H,3-8,13-36,50H2,1-2H3,(H,51,60)(H,52,61)(H,53,59)(H,54,68)(H,62,63)(H,64,65)(H,66,67)(H,69,70).

What are the key properties of 2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid?

2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid has a molecular weight of 1038.25 g/mol, XLogP of -1.07, 37 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 175998877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).