2-(6-aminohexanoylamino)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C51H82N12O11 — CID 87755477

About 2-(6-aminohexanoylamino)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

2-(6-aminohexanoylamino)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 87755477) has the molecular formula C51H82N12O11 and a molecular weight of 1039.29 g/mol. Its IUPAC name is 2-(6-aminohexanoylamino)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 2-(6-aminohexanoylamino)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• PubChem CID: 87755477
• Molecular Formula: C51H82N12O11
• Molecular Weight: 1039.29 g/mol
• Exact Mass: 1038.62
• IUPAC Name: 2-(6-aminohexanoylamino)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)C(NC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(NC(=O)CCCCCN)C(=O)O)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C51H82N12O11/c1-49(2,3)72-41(66)33-60-24-22-59(23-25-61(34-42(67)73-50(4,5)6)27-29-62(28-26-60)35-43(68)74-51(7,8)9)32-39(64)44(45(47(70)71)57-40(65)14-11-10-12-17-52)58-46(69)36-15-16-38-37(30-36)31-56-63(38)21-13-18-53-48-54-19-20-55-48/h15-16,19-20,30-31,44-45H,10-14,17-18,21-29,32-35,52H2,1-9H3,(H,57,65)(H,58,69)(H,70,71)(H2,53,54,55)
• InChIKey: GBJKQZAJQYAANL-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 288.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.29
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminohexanoylamino)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The IUPAC name of 2-(6-aminohexanoylamino)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 87755477) is 2-(6-aminohexanoylamino)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

What is the SMILES notation for 2-(6-aminohexanoylamino)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The canonical SMILES for 2-(6-aminohexanoylamino)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)C(NC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(NC(=O)CCCCCN)C(=O)O)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of 2-(6-aminohexanoylamino)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The InChIKey is GBJKQZAJQYAANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H82N12O11/c1-49(2,3)72-41(66)33-60-24-22-59(23-25-61(34-42(67)73-50(4,5)6)27-29-62(28-26-60)35-43(68)74-51(7,8)9)32-39(64)44(45(47(70)71)57-40(65)14-11-10-12-17-52)58-46(69)36-15-16-38-37(30-36)31-56-63(38)21-13-18-53-48-54-19-20-55-48/h15-16,19-20,30-31,44-45H,10-14,17-18,21-29,32-35,52H2,1-9H3,(H,57,65)(H,58,69)(H,70,71)(H2,53,54,55).

What are the key properties of 2-(6-aminohexanoylamino)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

2-(6-aminohexanoylamino)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 1039.29 g/mol, XLogP of 2.26, 24 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-aminohexanoylamino)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 87755477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).