2-[4-[2-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C45H65N7O13 — CID 170123385

About 2-[4-[2-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]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-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170123385) has the molecular formula C45H65N7O13 and a molecular weight of 912.05 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]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-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170123385
• Molecular Formula: C45H65N7O13
• Molecular Weight: 912.05 g/mol
• Exact Mass: 911.46
• IUPAC Name: 2-[4-[2-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N2Cc3ccccc3C#CC3=C2CCC=C3)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C45H65N7O13/c53-40(46-13-11-42(55)52-31-38-7-2-1-5-36(38)9-10-37-6-3-4-8-39(37)52)12-23-62-25-27-64-29-30-65-28-26-63-24-14-47-41(54)32-48-15-17-49(33-43(56)57)19-21-51(35-45(60)61)22-20-50(18-16-48)34-44(58)59/h1-3,5-7H,4,8,11-35H2,(H,46,53)(H,47,54)(H,56,57)(H,58,59)(H,60,61)
• InChIKey: HZYYXBFCUYTMED-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 240.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.05
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]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-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170123385) is 2-[4-[2-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]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-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]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-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N2Cc3ccccc3C#CC3=C2CCC=C3)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-[2-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is HZYYXBFCUYTMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H65N7O13/c53-40(46-13-11-42(55)52-31-38-7-2-1-5-36(38)9-10-37-6-3-4-8-39(37)52)12-23-62-25-27-64-29-30-65-28-26-63-24-14-47-41(54)32-48-15-17-49(33-43(56)57)19-21-51(35-45(60)61)22-20-50(18-16-48)34-44(58)59/h1-3,5-7H,4,8,11-35H2,(H,46,53)(H,47,54)(H,56,57)(H,58,59)(H,60,61).

What are the key properties of 2-[4-[2-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]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-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 912.05 g/mol, XLogP of -0.46, 26 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170123385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).