(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid

C56H89N9O17 — CID 162690153

About (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid

(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 162690153) has the molecular formula C56H89N9O17 and a molecular weight of 1160.37 g/mol. Its IUPAC name is (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 162690153
• Molecular Formula: C56H89N9O17
• Molecular Weight: 1160.37 g/mol
• Exact Mass: 1159.64
• IUPAC Name: (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCOCCOCCOCC(=O)NCc2cccc(C(=O)NCC(=O)N[C@@H](CCCCN3C(=O)C=CC3=O)C(=O)O)c2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C56H89N9O17/c1-54(2,3)80-49(71)37-62-22-20-61(21-23-63(38-50(72)81-55(4,5)6)25-27-64(26-24-62)39-51(73)82-56(7,8)9)36-45(67)57-18-28-77-29-30-78-31-32-79-40-46(68)58-34-41-13-12-14-42(33-41)52(74)59-35-44(66)60-43(53(75)76)15-10-11-19-65-47(69)16-17-48(65)70/h12-14,16-17,33,43H,10-11,15,18-32,34-40H2,1-9H3,(H,57,67)(H,58,68)(H,59,74)(H,60,66)(H,75,76)/t43-/m0/s1
• InChIKey: KBFGUAGUFJFDGA-QLKFWGTOSA-N
• XLogP: 0.11
• TPSA: 310.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.37
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid (CID 162690153) is (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCOCCOCCOCC(=O)NCc2cccc(C(=O)NCC(=O)N[C@@H](CCCCN3C(=O)C=CC3=O)C(=O)O)c2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is KBFGUAGUFJFDGA-QLKFWGTOSA-N. The full InChI is InChI=1S/C56H89N9O17/c1-54(2,3)80-49(71)37-62-22-20-61(21-23-63(38-50(72)81-55(4,5)6)25-27-64(26-24-62)39-51(73)82-56(7,8)9)36-45(67)57-18-28-77-29-30-78-31-32-79-40-46(68)58-34-41-13-12-14-42(33-41)52(74)59-35-44(66)60-43(53(75)76)15-10-11-19-65-47(69)16-17-48(65)70/h12-14,16-17,33,43H,10-11,15,18-32,34-40H2,1-9H3,(H,57,67)(H,58,68)(H,59,74)(H,60,66)(H,75,76)/t43-/m0/s1.

What are the key properties of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid?

(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 1160.37 g/mol, XLogP of 0.11, 31 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 162690153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).