2-[7-[2-[2-[2-[2-[2-[2-[[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C56H76Cl2N10O14 — CID 171507804

About 2-[7-[2-[2-[2-[2-[2-[2-[[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-[2-[2-[2-[2-[2-[2-[[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171507804) has the molecular formula C56H76Cl2N10O14 and a molecular weight of 1184.19 g/mol. Its IUPAC name is 2-[7-[2-[2-[2-[2-[2-[2-[[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[2-[2-[2-[2-[2-[2-[[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171507804
• Molecular Formula: C56H76Cl2N10O14
• Molecular Weight: 1184.19 g/mol
• Exact Mass: 1182.49
• IUPAC Name: 2-[7-[2-[2-[2-[2-[2-[2-[[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: COc1cc2c(cc1-c1ccc(NC(=O)NCCOCCOCCOCCOCCNC(=O)CN3CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
• InChI: InChI=1S/C56H76Cl2N10O14/c1-56(2,3)63(4)54(75)52-46-38-82-48-34-47(77-5)44(33-45(48)53(46)68(62-52)43-31-40(57)30-41(58)32-43)39-6-8-42(9-7-39)61-55(76)60-11-23-79-25-27-81-29-28-80-26-24-78-22-10-59-49(70)35-65-14-12-64(20-21-69)13-15-66(36-50(71)72)18-19-67(17-16-65)37-51(73)74/h6-9,21,30-34H,10-20,22-29,35-38H2,1-5H3,(H,59,70)(H,71,72)(H,73,74)(H2,60,61,76)
• InChIKey: BJLINUFOCQRLHE-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 268.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1184.19
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[2-[2-[2-[2-[2-[[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[7-[2-[2-[2-[2-[2-[2-[[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171507804) is 2-[7-[2-[2-[2-[2-[2-[2-[[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[7-[2-[2-[2-[2-[2-[2-[[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[7-[2-[2-[2-[2-[2-[2-[[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COc1cc2c(cc1-c1ccc(NC(=O)NCCOCCOCCOCCOCCNC(=O)CN3CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.

What is the InChIKey of 2-[7-[2-[2-[2-[2-[2-[2-[[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is BJLINUFOCQRLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76Cl2N10O14/c1-56(2,3)63(4)54(75)52-46-38-82-48-34-47(77-5)44(33-45(48)53(46)68(62-52)43-31-40(57)30-41(58)32-43)39-6-8-42(9-7-39)61-55(76)60-11-23-79-25-27-81-29-28-80-26-24-78-22-10-59-49(70)35-65-14-12-64(20-21-69)13-15-66(36-50(71)72)18-19-67(17-16-65)37-51(73)74/h6-9,21,30-34H,10-20,22-29,35-38H2,1-5H3,(H,59,70)(H,71,72)(H,73,74)(H2,60,61,76).

What are the key properties of 2-[7-[2-[2-[2-[2-[2-[2-[[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[7-[2-[2-[2-[2-[2-[2-[[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1184.19 g/mol, XLogP of 4.18, 28 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-[2-[2-[2-[2-[2-[[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171507804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).