N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-1-(furan-2-yl)-3-hydroxybutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide

C30H48N4O5S — CID 69356096

About N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-1-(furan-2-yl)-3-hydroxybutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide

N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-1-(furan-2-yl)-3-hydroxybutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (PubChem CID 69356096) has the molecular formula C30H48N4O5S and a molecular weight of 576.80 g/mol. Its IUPAC name is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-1-(furan-2-yl)-3-hydroxybutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-1-(furan-2-yl)-3-hydroxybutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
• PubChem CID: 69356096
• Molecular Formula: C30H48N4O5S
• Molecular Weight: 576.80 g/mol
• Exact Mass: 576.33
• IUPAC Name: N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-1-(furan-2-yl)-3-hydroxybutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccco2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCCS2(=O)=O)c1
• InChI: InChI=1S/C30H48N4O5S/c1-6-31-24-17-23(18-25(19-24)34-14-7-8-16-40(34,37)38)29(36)33-27(20-26-12-10-15-39-26)28(35)21-32-30(4,5)13-9-11-22(2)3/h10,12,15,17-19,22,27-28,31-32,35H,6-9,11,13-14,16,20-21H2,1-5H3,(H,33,36)/t27-,28+/m0/s1
• InChIKey: VFSHDAHSSDBYGS-WUFINQPMSA-N
• XLogP: 4.54
• TPSA: 123.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.80
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-1-(furan-2-yl)-3-hydroxybutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?

The IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-1-(furan-2-yl)-3-hydroxybutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (CID 69356096) is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-1-(furan-2-yl)-3-hydroxybutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.

What is the SMILES notation for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-1-(furan-2-yl)-3-hydroxybutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?

The canonical SMILES for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-1-(furan-2-yl)-3-hydroxybutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccco2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCCS2(=O)=O)c1.

What is the InChIKey of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-1-(furan-2-yl)-3-hydroxybutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?

The InChIKey is VFSHDAHSSDBYGS-WUFINQPMSA-N. The full InChI is InChI=1S/C30H48N4O5S/c1-6-31-24-17-23(18-25(19-24)34-14-7-8-16-40(34,37)38)29(36)33-27(20-26-12-10-15-39-26)28(35)21-32-30(4,5)13-9-11-22(2)3/h10,12,15,17-19,22,27-28,31-32,35H,6-9,11,13-14,16,20-21H2,1-5H3,(H,33,36)/t27-,28+/m0/s1.

What are the key properties of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-1-(furan-2-yl)-3-hydroxybutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?

N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-1-(furan-2-yl)-3-hydroxybutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide has a molecular weight of 576.80 g/mol, XLogP of 4.54, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-1-(furan-2-yl)-3-hydroxybutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is sourced from PubChem (CID 69356096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).