N,N-dibutyl-2-[[(12R)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide

C31H41N5O3S2 — CID 98050368

About N,N-dibutyl-2-[[(12R)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide

N,N-dibutyl-2-[[(12R)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide (PubChem CID 98050368) has the molecular formula C31H41N5O3S2 and a molecular weight of 595.84 g/mol. Its IUPAC name is N,N-dibutyl-2-[[(12R)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N,N-dibutyl-2-[[(12R)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide
• PubChem CID: 98050368
• Molecular Formula: C31H41N5O3S2
• Molecular Weight: 595.84 g/mol
• Exact Mass: 595.27
• IUPAC Name: N,N-dibutyl-2-[[(12R)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide
• SMILES: CCCCN(CCCC)C(=O)CSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4
• InChI: InChI=1S/C31H41N5O3S2/c1-5-7-15-34(16-8-6-2)26(37)20-40-31-33-32-30-35(17-14-22-12-10-9-11-13-22)28(38)27-23-18-24(21(3)4)39-19-25(23)41-29(27)36(30)31/h9-13,21,24H,5-8,14-20H2,1-4H3/t24-/m1/s1
• InChIKey: OAEZSUDWSRQCMP-XMMPIXPASA-N
• XLogP: 5.97
• TPSA: 81.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.84
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-[[(12R)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide?

The IUPAC name of N,N-dibutyl-2-[[(12R)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide (CID 98050368) is N,N-dibutyl-2-[[(12R)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N,N-dibutyl-2-[[(12R)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide?

The canonical SMILES for N,N-dibutyl-2-[[(12R)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide is CCCCN(CCCC)C(=O)CSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4.

What is the InChIKey of N,N-dibutyl-2-[[(12R)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide?

The InChIKey is OAEZSUDWSRQCMP-XMMPIXPASA-N. The full InChI is InChI=1S/C31H41N5O3S2/c1-5-7-15-34(16-8-6-2)26(37)20-40-31-33-32-30-35(17-14-22-12-10-9-11-13-22)28(38)27-23-18-24(21(3)4)39-19-25(23)41-29(27)36(30)31/h9-13,21,24H,5-8,14-20H2,1-4H3/t24-/m1/s1.

What are the key properties of N,N-dibutyl-2-[[(12R)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide?

N,N-dibutyl-2-[[(12R)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide has a molecular weight of 595.84 g/mol, XLogP of 5.97, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-2-[[(12R)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 98050368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).