methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate

C30H32N2O7 — CID 1174477

About methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate

methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate (PubChem CID 1174477) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate
• PubChem CID: 1174477
• Molecular Formula: C30H32N2O7
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.22
• IUPAC Name: methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate
• SMILES: COC(=O)c1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)[C@@H]2COc3ccccc3O2)cc1
• InChI: InChI=1S/C30H32N2O7/c1-36-30(35)21-15-13-20(14-16-21)27(28(33)31-22-8-3-2-4-9-22)32(18-23-10-7-17-37-23)29(34)26-19-38-24-11-5-6-12-25(24)39-26/h5-7,10-17,22,26-27H,2-4,8-9,18-19H2,1H3,(H,31,33)/t26-,27-/m0/s1
• InChIKey: WECGETWCFIBBKV-SVBPBHIXSA-N
• XLogP: 4.43
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate?

The IUPAC name of methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate (CID 1174477) is methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate.

What is the SMILES notation for methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate?

The canonical SMILES for methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate is COC(=O)c1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)[C@@H]2COc3ccccc3O2)cc1.

What is the InChIKey of methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate?

The InChIKey is WECGETWCFIBBKV-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-36-30(35)21-15-13-20(14-16-21)27(28(33)31-22-8-3-2-4-9-22)32(18-23-10-7-17-37-23)29(34)26-19-38-24-11-5-6-12-25(24)39-26/h5-7,10-17,22,26-27H,2-4,8-9,18-19H2,1H3,(H,31,33)/t26-,27-/m0/s1.

What are the key properties of methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate?

methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate has a molecular weight of 532.59 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate is sourced from PubChem (CID 1174477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).