2-[[(14R)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-[(2R)-1-phenylpropan-2-yl]acetamide

C25H29N5O2S3 — CID 2001386

About 2-[[(14R)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-[(2R)-1-phenylpropan-2-yl]acetamide

2-[[(14R)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-[(2R)-1-phenylpropan-2-yl]acetamide (PubChem CID 2001386) has the molecular formula C25H29N5O2S3 and a molecular weight of 527.74 g/mol. Its IUPAC name is 2-[[(14R)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-[(2R)-1-phenylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[(14R)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-[(2R)-1-phenylpropan-2-yl]acetamide
• PubChem CID: 2001386
• Molecular Formula: C25H29N5O2S3
• Molecular Weight: 527.74 g/mol
• Exact Mass: 527.15
• IUPAC Name: 2-[[(14R)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-[(2R)-1-phenylpropan-2-yl]acetamide
• SMILES: CC[C@]1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)N[C@H](C)Cc5ccccc5)nnc4c23)CO1
• InChI: InChI=1S/C25H29N5O2S3/c1-5-25(3)12-17-18(13-32-25)35-22-20(17)21-28-29-24(30(21)23(27-22)33-4)34-14-19(31)26-15(2)11-16-9-7-6-8-10-16/h6-10,15H,5,11-14H2,1-4H3,(H,26,31)/t15-,25-/m1/s1
• InChIKey: FPGYVYYATPXZJQ-SGANQWHYSA-N
• XLogP: 5.14
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.74
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(14R)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-[(2R)-1-phenylpropan-2-yl]acetamide?

The IUPAC name of 2-[[(14R)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-[(2R)-1-phenylpropan-2-yl]acetamide (CID 2001386) is 2-[[(14R)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-[(2R)-1-phenylpropan-2-yl]acetamide.

What is the SMILES notation for 2-[[(14R)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-[(2R)-1-phenylpropan-2-yl]acetamide?

The canonical SMILES for 2-[[(14R)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-[(2R)-1-phenylpropan-2-yl]acetamide is CC[C@]1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)N[C@H](C)Cc5ccccc5)nnc4c23)CO1.

What is the InChIKey of 2-[[(14R)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-[(2R)-1-phenylpropan-2-yl]acetamide?

The InChIKey is FPGYVYYATPXZJQ-SGANQWHYSA-N. The full InChI is InChI=1S/C25H29N5O2S3/c1-5-25(3)12-17-18(13-32-25)35-22-20(17)21-28-29-24(30(21)23(27-22)33-4)34-14-19(31)26-15(2)11-16-9-7-6-8-10-16/h6-10,15H,5,11-14H2,1-4H3,(H,26,31)/t15-,25-/m1/s1.

What are the key properties of 2-[[(14R)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-[(2R)-1-phenylpropan-2-yl]acetamide?

2-[[(14R)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-[(2R)-1-phenylpropan-2-yl]acetamide has a molecular weight of 527.74 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(14R)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-[(2R)-1-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 2001386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).