N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide

C33H40N4O5S — CID 11763683

About N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide (PubChem CID 11763683) has the molecular formula C33H40N4O5S and a molecular weight of 604.77 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
• PubChem CID: 11763683
• Molecular Formula: C33H40N4O5S
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.27
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
• SMILES: COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3c4c(c2)c(C(C)C)cn4CCS(=O)(=O)N3C)c1
• InChI: InChI=1S/C33H40N4O5S/c1-22(2)28-21-37-13-14-43(40,41)36(3)30-18-25(17-27(28)32(30)37)33(39)35-29(16-23-9-6-5-7-10-23)31(38)20-34-19-24-11-8-12-26(15-24)42-4/h5-12,15,17-18,21-22,29,31,34,38H,13-14,16,19-20H2,1-4H3,(H,35,39)/t29-,31+/m0/s1
• InChIKey: RNRJBDCWOMCIGP-IGYGKHONSA-N
• XLogP: 4.04
• TPSA: 112.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide (CID 11763683) is N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3c4c(c2)c(C(C)C)cn4CCS(=O)(=O)N3C)c1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?

The InChIKey is RNRJBDCWOMCIGP-IGYGKHONSA-N. The full InChI is InChI=1S/C33H40N4O5S/c1-22(2)28-21-37-13-14-43(40,41)36(3)30-18-25(17-27(28)32(30)37)33(39)35-29(16-23-9-6-5-7-10-23)31(38)20-34-19-24-11-8-12-26(15-24)42-4/h5-12,15,17-18,21-22,29,31,34,38H,13-14,16,19-20H2,1-4H3,(H,35,39)/t29-,31+/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide has a molecular weight of 604.77 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 11763683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).