3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]benzamide

C28H42N4O5S — CID 25190498

About 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]benzamide

3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]benzamide (PubChem CID 25190498) has the molecular formula C28H42N4O5S and a molecular weight of 546.73 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]benzamide
• PubChem CID: 25190498
• Molecular Formula: C28H42N4O5S
• Molecular Weight: 546.73 g/mol
• Exact Mass: 546.29
• IUPAC Name: 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](CC(C)C)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
• InChI: InChI=1S/C28H42N4O5S/c1-5-30-23-15-22(16-24(17-23)32-11-6-7-12-38(32,35)36)28(34)31-26(13-20(2)3)27(33)19-29-18-21-9-8-10-25(14-21)37-4/h8-10,14-17,20,26-27,29-30,33H,5-7,11-13,18-19H2,1-4H3,(H,31,34)/t26-,27+/m0/s1
• InChIKey: AFXWQUICQRHFQB-RRPNLBNLSA-N
• XLogP: 3.35
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.73
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]benzamide?

The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]benzamide (CID 25190498) is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]benzamide.

What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]benzamide?

The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]benzamide is CCNc1cc(C(=O)N[C@@H](CC(C)C)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1.

What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]benzamide?

The InChIKey is AFXWQUICQRHFQB-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H42N4O5S/c1-5-30-23-15-22(16-24(17-23)32-11-6-7-12-38(32,35)36)28(34)31-26(13-20(2)3)27(33)19-29-18-21-9-8-10-25(14-21)37-4/h8-10,14-17,20,26-27,29-30,33H,5-7,11-13,18-19H2,1-4H3,(H,31,34)/t26-,27+/m0/s1.

What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]benzamide?

3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]benzamide has a molecular weight of 546.73 g/mol, XLogP of 3.35, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]benzamide is sourced from PubChem (CID 25190498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).