(12S)-7-(4-methoxyphenyl)-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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-8-one

C27H31N5O5S2 — CID 51382486

About (12S)-7-(4-methoxyphenyl)-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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-8-one

(12S)-7-(4-methoxyphenyl)-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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-8-one (PubChem CID 51382486) has the molecular formula C27H31N5O5S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is (12S)-7-(4-methoxyphenyl)-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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-8-one.

Molecular Properties

• Compound Name: (12S)-7-(4-methoxyphenyl)-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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-8-one
• PubChem CID: 51382486
• Molecular Formula: C27H31N5O5S2
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.18
• IUPAC Name: (12S)-7-(4-methoxyphenyl)-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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-8-one
• SMILES: COc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@H](C)C(=O)N5CCOCC5)nnc23)CO[C@H](C(C)C)C4)cc1
• InChI: InChI=1S/C27H31N5O5S2/c1-15(2)20-13-19-21(14-37-20)39-25-22(19)24(34)31(17-5-7-18(35-4)8-6-17)26-28-29-27(32(25)26)38-16(3)23(33)30-9-11-36-12-10-30/h5-8,15-16,20H,9-14H2,1-4H3/t16-,20+/m1/s1
• InChIKey: SPYNTOLYPVDVAF-UZLBHIALSA-N
• XLogP: 3.54
• TPSA: 100.19 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (12S)-7-(4-methoxyphenyl)-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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-8-one?

The IUPAC name of (12S)-7-(4-methoxyphenyl)-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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-8-one (CID 51382486) is (12S)-7-(4-methoxyphenyl)-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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-8-one.

What is the SMILES notation for (12S)-7-(4-methoxyphenyl)-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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-8-one?

The canonical SMILES for (12S)-7-(4-methoxyphenyl)-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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-8-one is COc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@H](C)C(=O)N5CCOCC5)nnc23)CO[C@H](C(C)C)C4)cc1.

What is the InChIKey of (12S)-7-(4-methoxyphenyl)-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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-8-one?

The InChIKey is SPYNTOLYPVDVAF-UZLBHIALSA-N. The full InChI is InChI=1S/C27H31N5O5S2/c1-15(2)20-13-19-21(14-37-20)39-25-22(19)24(34)31(17-5-7-18(35-4)8-6-17)26-28-29-27(32(25)26)38-16(3)23(33)30-9-11-36-12-10-30/h5-8,15-16,20H,9-14H2,1-4H3/t16-,20+/m1/s1.

What are the key properties of (12S)-7-(4-methoxyphenyl)-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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-8-one?

(12S)-7-(4-methoxyphenyl)-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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-8-one has a molecular weight of 569.71 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-7-(4-methoxyphenyl)-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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-8-one is sourced from PubChem (CID 51382486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).