(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C29H30N6O5 — CID 1174485

About (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174485) has the molecular formula C29H30N6O5 and a molecular weight of 542.60 g/mol. Its IUPAC name is (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1174485
• Molecular Formula: C29H30N6O5
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.23
• IUPAC Name: (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1cc(N(C(=O)[C@@H]2COc3ccccc3O2)[C@H](C(=O)NC2CCCCC2)c2ccco2)ccc1-n1cnnn1
• InChI: InChI=1S/C29H30N6O5/c1-19-16-21(13-14-22(19)34-18-30-32-33-34)35(29(37)26-17-39-23-10-5-6-11-24(23)40-26)27(25-12-7-15-38-25)28(36)31-20-8-3-2-4-9-20/h5-7,10-16,18,20,26-27H,2-4,8-9,17H2,1H3,(H,31,36)/t26-,27-/m0/s1
• InChIKey: NISCDCRXJVWJJL-SVBPBHIXSA-N
• XLogP: 3.93
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174485) is (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc(N(C(=O)[C@@H]2COc3ccccc3O2)[C@H](C(=O)NC2CCCCC2)c2ccco2)ccc1-n1cnnn1.

What is the InChIKey of (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is NISCDCRXJVWJJL-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H30N6O5/c1-19-16-21(13-14-22(19)34-18-30-32-33-34)35(29(37)26-17-39-23-10-5-6-11-24(23)40-26)27(25-12-7-15-38-25)28(36)31-20-8-3-2-4-9-20/h5-7,10-16,18,20,26-27H,2-4,8-9,17H2,1H3,(H,31,36)/t26-,27-/m0/s1.

What are the key properties of (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 542.60 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).