2-[4-[2-[2-[2-[2-[4-[[(Z)-3-amino-1-(2,6-dimethoxyphenyl)-4-(hydroxymethylamino)-4-oxobut-2-enylidene]amino]-3-propan-2-ylanilino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C44H65N9O14 — CID 169152464

About 2-[4-[2-[2-[2-[2-[4-[[(Z)-3-amino-1-(2,6-dimethoxyphenyl)-4-(hydroxymethylamino)-4-oxobut-2-enylidene]amino]-3-propan-2-ylanilino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[2-[2-[2-[4-[[(Z)-3-amino-1-(2,6-dimethoxyphenyl)-4-(hydroxymethylamino)-4-oxobut-2-enylidene]amino]-3-propan-2-ylanilino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 169152464) has the molecular formula C44H65N9O14 and a molecular weight of 944.05 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[2-[4-[[(Z)-3-amino-1-(2,6-dimethoxyphenyl)-4-(hydroxymethylamino)-4-oxobut-2-enylidene]amino]-3-propan-2-ylanilino]-2-oxoethoxy]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-[4-[[(Z)-3-amino-1-(2,6-dimethoxyphenyl)-4-(hydroxymethylamino)-4-oxobut-2-enylidene]amino]-3-propan-2-ylanilino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 169152464
• Molecular Formula: C44H65N9O14
• Molecular Weight: 944.05 g/mol
• Exact Mass: 943.47
• IUPAC Name: 2-[4-[2-[2-[2-[2-[4-[[(Z)-3-amino-1-(2,6-dimethoxyphenyl)-4-(hydroxymethylamino)-4-oxobut-2-enylidene]amino]-3-propan-2-ylanilino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: COc1cccc(OC)c1C(/C=C(\N)C(=O)NCO)=N/c1ccc(NC(=O)COCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C
• InChI: InChI=1S/C44H65N9O14/c1-30(2)32-22-31(8-9-34(32)49-35(23-33(45)44(63)47-29-54)43-36(64-3)6-5-7-37(43)65-4)48-39(56)28-67-21-20-66-19-10-46-38(55)24-50-11-13-51(25-40(57)58)15-17-53(27-42(61)62)18-16-52(14-12-50)26-41(59)60/h5-9,22-23,30,54H,10-21,24-29,45H2,1-4H3,(H,46,55)(H,47,63)(H,48,56)(H,57,58)(H,59,60)(H,61,62)/b33-23-,49-35+
• InChIKey: MPPRHPYDMPLQPB-YQSOZGNZSA-N
• XLogP: -0.58
• TPSA: 307.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.05
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[2-[2-[4-[[(Z)-3-amino-1-(2,6-dimethoxyphenyl)-4-(hydroxymethylamino)-4-oxobut-2-enylidene]amino]-3-propan-2-ylanilino]-2-oxoethoxy]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-[4-[[(Z)-3-amino-1-(2,6-dimethoxyphenyl)-4-(hydroxymethylamino)-4-oxobut-2-enylidene]amino]-3-propan-2-ylanilino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 169152464) is 2-[4-[2-[2-[2-[2-[4-[[(Z)-3-amino-1-(2,6-dimethoxyphenyl)-4-(hydroxymethylamino)-4-oxobut-2-enylidene]amino]-3-propan-2-ylanilino]-2-oxoethoxy]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-[4-[[(Z)-3-amino-1-(2,6-dimethoxyphenyl)-4-(hydroxymethylamino)-4-oxobut-2-enylidene]amino]-3-propan-2-ylanilino]-2-oxoethoxy]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-[4-[[(Z)-3-amino-1-(2,6-dimethoxyphenyl)-4-(hydroxymethylamino)-4-oxobut-2-enylidene]amino]-3-propan-2-ylanilino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COc1cccc(OC)c1C(/C=C(\N)C(=O)NCO)=N/c1ccc(NC(=O)COCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C.

What is the InChIKey of 2-[4-[2-[2-[2-[2-[4-[[(Z)-3-amino-1-(2,6-dimethoxyphenyl)-4-(hydroxymethylamino)-4-oxobut-2-enylidene]amino]-3-propan-2-ylanilino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is MPPRHPYDMPLQPB-YQSOZGNZSA-N. The full InChI is InChI=1S/C44H65N9O14/c1-30(2)32-22-31(8-9-34(32)49-35(23-33(45)44(63)47-29-54)43-36(64-3)6-5-7-37(43)65-4)48-39(56)28-67-21-20-66-19-10-46-38(55)24-50-11-13-51(25-40(57)58)15-17-53(27-42(61)62)18-16-52(14-12-50)26-41(59)60/h5-9,22-23,30,54H,10-21,24-29,45H2,1-4H3,(H,46,55)(H,47,63)(H,48,56)(H,57,58)(H,59,60)(H,61,62)/b33-23-,49-35+.

What are the key properties of 2-[4-[2-[2-[2-[2-[4-[[(Z)-3-amino-1-(2,6-dimethoxyphenyl)-4-(hydroxymethylamino)-4-oxobut-2-enylidene]amino]-3-propan-2-ylanilino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[2-[2-[2-[4-[[(Z)-3-amino-1-(2,6-dimethoxyphenyl)-4-(hydroxymethylamino)-4-oxobut-2-enylidene]amino]-3-propan-2-ylanilino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 944.05 g/mol, XLogP of -0.58, 25 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[2-[2-[4-[[(Z)-3-amino-1-(2,6-dimethoxyphenyl)-4-(hydroxymethylamino)-4-oxobut-2-enylidene]amino]-3-propan-2-ylanilino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 169152464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).