N-benzyl-2-[[(12S)-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

C30H31N5O3S2 — CID 1402602

About N-benzyl-2-[[(12S)-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-benzyl-2-[[(12S)-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 1402602) has the molecular formula C30H31N5O3S2 and a molecular weight of 573.74 g/mol. Its IUPAC name is N-benzyl-2-[[(12S)-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-benzyl-2-[[(12S)-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: 1402602
• Molecular Formula: C30H31N5O3S2
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.19
• IUPAC Name: N-benzyl-2-[[(12S)-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: CC(C)[C@@H]1Cc2c(sc3c2c(=O)n(CCc2ccccc2)c2nnc(SCC(=O)NCc4ccccc4)n32)CO1
• InChI: InChI=1S/C30H31N5O3S2/c1-19(2)23-15-22-24(17-38-23)40-28-26(22)27(37)34(14-13-20-9-5-3-6-10-20)29-32-33-30(35(28)29)39-18-25(36)31-16-21-11-7-4-8-12-21/h3-12,19,23H,13-18H2,1-2H3,(H,31,36)/t23-/m0/s1
• InChIKey: YFCYCBBGXLYTKM-QHCPKHFHSA-N
• XLogP: 4.85
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[(12S)-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-benzyl-2-[[(12S)-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 1402602) is N-benzyl-2-[[(12S)-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-benzyl-2-[[(12S)-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-benzyl-2-[[(12S)-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 CC(C)[C@@H]1Cc2c(sc3c2c(=O)n(CCc2ccccc2)c2nnc(SCC(=O)NCc4ccccc4)n32)CO1.

What is the InChIKey of N-benzyl-2-[[(12S)-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 YFCYCBBGXLYTKM-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H31N5O3S2/c1-19(2)23-15-22-24(17-38-23)40-28-26(22)27(37)34(14-13-20-9-5-3-6-10-20)29-32-33-30(35(28)29)39-18-25(36)31-16-21-11-7-4-8-12-21/h3-12,19,23H,13-18H2,1-2H3,(H,31,36)/t23-/m0/s1.

What are the key properties of N-benzyl-2-[[(12S)-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-benzyl-2-[[(12S)-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 573.74 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[(12S)-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 1402602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).