2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C55H80ClFN12O14 — CID 171804753

About 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171804753) has the molecular formula C55H80ClFN12O14 and a molecular weight of 1187.77 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171804753
• Molecular Formula: C55H80ClFN12O14
• Molecular Weight: 1187.77 g/mol
• Exact Mass: 1186.56
• IUPAC Name: 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: Cc1cc(F)cc(-c2cnc(NCCOC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCC(N)CC2)c1
• InChI: InChI=1S/C55H80ClFN12O14/c1-39-30-40(32-42(57)31-39)44-34-62-53(51(52(44)69-9-4-43(58)5-10-69)54-63-45-3-2-41(56)33-46(45)64-54)60-8-21-83-55(77)61-7-20-79-23-25-81-27-29-82-28-26-80-24-22-78-19-6-59-47(70)35-65-11-13-66(36-48(71)72)15-17-68(38-50(75)76)18-16-67(14-12-65)37-49(73)74/h2-3,30-34,43H,4-29,35-38,58H2,1H3,(H,59,70)(H,60,62)(H,61,77)(H,63,64)(H,71,72)(H,73,74)(H,75,76)
• InChIKey: FKAXTWFCISMUIL-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 321.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.77
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171804753) is 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is Cc1cc(F)cc(-c2cnc(NCCOC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCC(N)CC2)c1.

What is the InChIKey of 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is FKAXTWFCISMUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H80ClFN12O14/c1-39-30-40(32-42(57)31-39)44-34-62-53(51(52(44)69-9-4-43(58)5-10-69)54-63-45-3-2-41(56)33-46(45)64-54)60-8-21-83-55(77)61-7-20-79-23-25-81-27-29-82-28-26-80-24-22-78-19-6-59-47(70)35-65-11-13-66(36-48(71)72)15-17-68(38-50(75)76)18-16-67(14-12-65)37-49(73)74/h2-3,30-34,43H,4-29,35-38,58H2,1H3,(H,59,70)(H,60,62)(H,61,77)(H,63,64)(H,71,72)(H,73,74)(H,75,76).

What are the key properties of 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1187.77 g/mol, XLogP of 2.13, 33 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171804753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).