methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]propanoate

C28H36Cl2N2O5 — CID 10076270

About methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]propanoate

methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]propanoate (PubChem CID 10076270) has the molecular formula C28H36Cl2N2O5 and a molecular weight of 551.51 g/mol. Its IUPAC name is methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]propanoate
• PubChem CID: 10076270
• Molecular Formula: C28H36Cl2N2O5
• Molecular Weight: 551.51 g/mol
• Exact Mass: 550.20
• IUPAC Name: methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]propanoate
• SMILES: COC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O
• InChI: InChI=1S/C28H36Cl2N2O5/c1-17-18(2)26(35)24(19(3)25(17)34)28(4,5)16-23(33)31-22(27(36)37-6)15-20-7-9-21(10-8-20)32(13-11-29)14-12-30/h7-10,22H,11-16H2,1-6H3,(H,31,33)
• InChIKey: CZOPCOWHIPSLNH-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.51
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]propanoate?

The IUPAC name of methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]propanoate (CID 10076270) is methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]propanoate.

What is the SMILES notation for methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]propanoate?

The canonical SMILES for methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]propanoate is COC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O.

What is the InChIKey of methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]propanoate?

The InChIKey is CZOPCOWHIPSLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N2O5/c1-17-18(2)26(35)24(19(3)25(17)34)28(4,5)16-23(33)31-22(27(36)37-6)15-20-7-9-21(10-8-20)32(13-11-29)14-12-30/h7-10,22H,11-16H2,1-6H3,(H,31,33).

What are the key properties of methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]propanoate?

methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]propanoate has a molecular weight of 551.51 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]propanoate is sourced from PubChem (CID 10076270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).