dimethyl 2-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]prop-2-enylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propylideneamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate

C55H76Cl2N14O14 — CID 123411626

About dimethyl 2-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]prop-2-enylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propylideneamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate

dimethyl 2-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]prop-2-enylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propylideneamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate (PubChem CID 123411626) has the molecular formula C55H76Cl2N14O14 and a molecular weight of 1228.20 g/mol. Its IUPAC name is dimethyl 2-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]prop-2-enylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propylideneamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]prop-2-enylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propylideneamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate
• PubChem CID: 123411626
• Molecular Formula: C55H76Cl2N14O14
• Molecular Weight: 1228.20 g/mol
• Exact Mass: 1226.50
• IUPAC Name: dimethyl 2-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]prop-2-enylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propylideneamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate
• SMILES: C=CC(NCCCCc1ccc(OCCOCCOC(=O)NC(CCCC(NC(=O)OCCOCCOc2ccc(CCCC/N=C(\CC)NC(=O)c3nc(Cl)c(N)nc3N)cc2)C(=O)OC)C(=O)OC)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C55H76Cl2N14O14/c1-5-40(66-50(72)42-46(58)70-48(60)44(56)68-42)62-24-9-7-12-34-16-20-36(21-17-34)82-30-26-80-28-32-84-54(76)64-38(52(74)78-3)14-11-15-39(53(75)79-4)65-55(77)85-33-29-81-27-31-83-37-22-18-35(19-23-37)13-8-10-25-63-41(6-2)67-51(73)43-47(59)71-49(61)45(57)69-43/h5,16-23,38-40,62H,1,6-15,24-33H2,2-4H3,(H,64,76)(H,65,77)(H,66,72)(H4,58,60,70)(H4,59,61,71)(H,63,67,73)
• InChIKey: QEYWHKWZLNOPGZ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 404.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 38
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.20
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]prop-2-enylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propylideneamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate?

The IUPAC name of dimethyl 2-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]prop-2-enylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propylideneamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate (CID 123411626) is dimethyl 2-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]prop-2-enylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propylideneamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate.

What is the SMILES notation for dimethyl 2-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]prop-2-enylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propylideneamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate?

The canonical SMILES for dimethyl 2-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]prop-2-enylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propylideneamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate is C=CC(NCCCCc1ccc(OCCOCCOC(=O)NC(CCCC(NC(=O)OCCOCCOc2ccc(CCCC/N=C(\CC)NC(=O)c3nc(Cl)c(N)nc3N)cc2)C(=O)OC)C(=O)OC)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of dimethyl 2-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]prop-2-enylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propylideneamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate?

The InChIKey is QEYWHKWZLNOPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H76Cl2N14O14/c1-5-40(66-50(72)42-46(58)70-48(60)44(56)68-42)62-24-9-7-12-34-16-20-36(21-17-34)82-30-26-80-28-32-84-54(76)64-38(52(74)78-3)14-11-15-39(53(75)79-4)65-55(77)85-33-29-81-27-31-83-37-22-18-35(19-23-37)13-8-10-25-63-41(6-2)67-51(73)43-47(59)71-49(61)45(57)69-43/h5,16-23,38-40,62H,1,6-15,24-33H2,2-4H3,(H,64,76)(H,65,77)(H,66,72)(H4,58,60,70)(H4,59,61,71)(H,63,67,73).

What are the key properties of dimethyl 2-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]prop-2-enylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propylideneamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate?

dimethyl 2-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]prop-2-enylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propylideneamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate has a molecular weight of 1228.20 g/mol, XLogP of 4.51, 38 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]prop-2-enylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]-6-[2-[2-[4-[4-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propylideneamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]heptanedioate is sourced from PubChem (CID 123411626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).