N-[(2S,3R)-4-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide

C31H40N4O4S — CID 58839042

About N-[(2S,3R)-4-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide

N-[(2S,3R)-4-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (PubChem CID 58839042) has the molecular formula C31H40N4O4S and a molecular weight of 564.75 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
• PubChem CID: 58839042
• Molecular Formula: C31H40N4O4S
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.28
• IUPAC Name: N-[(2S,3R)-4-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
• SMILES: CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4C[C@@H]5CC[C@H]4C5)cc31)N(C)S(=O)(=O)CC2
• InChI: InChI=1S/C31H40N4O4S/c1-3-35-19-23-11-12-40(38,39)34(2)27-16-24(17-28(35)30(23)27)31(37)33-26(14-20-7-5-4-6-8-20)29(36)18-32-25-15-21-9-10-22(25)13-21/h4-8,16-17,19,21-22,25-26,29,32,36H,3,9-15,18H2,1-2H3,(H,33,37)/t21-,22+,25?,26+,29-/m1/s1
• InChIKey: RNIWOCKMYBVOQS-FMPZAWCASA-N
• XLogP: 3.46
• TPSA: 103.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.75
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

The IUPAC name of N-[(2S,3R)-4-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (CID 58839042) is N-[(2S,3R)-4-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide.

What is the SMILES notation for N-[(2S,3R)-4-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

The canonical SMILES for N-[(2S,3R)-4-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide is CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4C[C@@H]5CC[C@H]4C5)cc31)N(C)S(=O)(=O)CC2.

What is the InChIKey of N-[(2S,3R)-4-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

The InChIKey is RNIWOCKMYBVOQS-FMPZAWCASA-N. The full InChI is InChI=1S/C31H40N4O4S/c1-3-35-19-23-11-12-40(38,39)34(2)27-16-24(17-28(35)30(23)27)31(37)33-26(14-20-7-5-4-6-8-20)29(36)18-32-25-15-21-9-10-22(25)13-21/h4-8,16-17,19,21-22,25-26,29,32,36H,3,9-15,18H2,1-2H3,(H,33,37)/t21-,22+,25?,26+,29-/m1/s1.

What are the key properties of N-[(2S,3R)-4-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

N-[(2S,3R)-4-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide has a molecular weight of 564.75 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 58839042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).