N-[(2S,3R)-4-[1-(3-chlorophenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide

C32H41ClN4O4S — CID 44528565

About N-[(2S,3R)-4-[1-(3-chlorophenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide

N-[(2S,3R)-4-[1-(3-chlorophenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (PubChem CID 44528565) has the molecular formula C32H41ClN4O4S and a molecular weight of 613.22 g/mol. Its IUPAC name is N-[(2S,3R)-4-[1-(3-chlorophenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[1-(3-chlorophenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
• PubChem CID: 44528565
• Molecular Formula: C32H41ClN4O4S
• Molecular Weight: 613.22 g/mol
• Exact Mass: 612.25
• IUPAC Name: N-[(2S,3R)-4-[1-(3-chlorophenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(CC)c2cccc(Cl)c2)cc(N2CCCCS2(=O)=O)c1
• InChI: InChI=1S/C32H41ClN4O4S/c1-3-29(24-13-10-14-26(33)18-24)35-22-31(38)30(17-23-11-6-5-7-12-23)36-32(39)25-19-27(34-4-2)21-28(20-25)37-15-8-9-16-42(37,40)41/h5-7,10-14,18-21,29-31,34-35,38H,3-4,8-9,15-17,22H2,1-2H3,(H,36,39)/t29?,30-,31+/m0/s1
• InChIKey: ULUFTMCPJDOCPU-CJZYSFCQSA-N
• XLogP: 5.14
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.22
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[1-(3-chlorophenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?

The IUPAC name of N-[(2S,3R)-4-[1-(3-chlorophenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (CID 44528565) is N-[(2S,3R)-4-[1-(3-chlorophenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.

What is the SMILES notation for N-[(2S,3R)-4-[1-(3-chlorophenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?

The canonical SMILES for N-[(2S,3R)-4-[1-(3-chlorophenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(CC)c2cccc(Cl)c2)cc(N2CCCCS2(=O)=O)c1.

What is the InChIKey of N-[(2S,3R)-4-[1-(3-chlorophenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?

The InChIKey is ULUFTMCPJDOCPU-CJZYSFCQSA-N. The full InChI is InChI=1S/C32H41ClN4O4S/c1-3-29(24-13-10-14-26(33)18-24)35-22-31(38)30(17-23-11-6-5-7-12-23)36-32(39)25-19-27(34-4-2)21-28(20-25)37-15-8-9-16-42(37,40)41/h5-7,10-14,18-21,29-31,34-35,38H,3-4,8-9,15-17,22H2,1-2H3,(H,36,39)/t29?,30-,31+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[1-(3-chlorophenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?

N-[(2S,3R)-4-[1-(3-chlorophenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide has a molecular weight of 613.22 g/mol, XLogP of 5.14, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[1-(3-chlorophenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is sourced from PubChem (CID 44528565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).