2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid

C33H37ClN4O6 — CID 70259004

About 2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid

2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (PubChem CID 70259004) has the molecular formula C33H37ClN4O6 and a molecular weight of 621.13 g/mol. Its IUPAC name is 2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• PubChem CID: 70259004
• Molecular Formula: C33H37ClN4O6
• Molecular Weight: 621.13 g/mol
• Exact Mass: 620.24
• IUPAC Name: 2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• SMILES: CN(C(=O)COc1ccccc1N(CC1CCCCC1)C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1cccc(Cl)c1
• InChI: InChI=1S/C33H37ClN4O6/c1-37(27-14-8-12-25(34)19-27)31(40)22-44-29-16-6-5-15-28(29)38(21-23-9-3-2-4-10-23)30(39)20-35-33(43)36-26-13-7-11-24(17-26)18-32(41)42/h5-8,11-17,19,23H,2-4,9-10,18,20-22H2,1H3,(H,41,42)(H2,35,36,43)
• InChIKey: QLLGJPBDSUEUJA-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.13
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?

The IUPAC name of 2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (CID 70259004) is 2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?

The canonical SMILES for 2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is CN(C(=O)COc1ccccc1N(CC1CCCCC1)C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1cccc(Cl)c1.

What is the InChIKey of 2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?

The InChIKey is QLLGJPBDSUEUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O6/c1-37(27-14-8-12-25(34)19-27)31(40)22-44-29-16-6-5-15-28(29)38(21-23-9-3-2-4-10-23)30(39)20-35-33(43)36-26-13-7-11-24(17-26)18-32(41)42/h5-8,11-17,19,23H,2-4,9-10,18,20-22H2,1H3,(H,41,42)(H2,35,36,43).

What are the key properties of 2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?

2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid has a molecular weight of 621.13 g/mol, XLogP of 5.74, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 70259004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).