N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,4R,8S)-7-ethyl-8-[1-hydroxy-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-oxo-2,9-diazatricyclo[5.3.1.04,11]undecan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C40H55N7O6 — CID 90144551

About N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,4R,8S)-7-ethyl-8-[1-hydroxy-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-oxo-2,9-diazatricyclo[5.3.1.04,11]undecan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,4R,8S)-7-ethyl-8-[1-hydroxy-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-oxo-2,9-diazatricyclo[5.3.1.04,11]undecan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 90144551) has the molecular formula C40H55N7O6 and a molecular weight of 729.92 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,4R,8S)-7-ethyl-8-[1-hydroxy-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-oxo-2,9-diazatricyclo[5.3.1.04,11]undecan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,4R,8S)-7-ethyl-8-[1-hydroxy-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-oxo-2,9-diazatricyclo[5.3.1.04,11]undecan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 90144551
• Molecular Formula: C40H55N7O6
• Molecular Weight: 729.92 g/mol
• Exact Mass: 729.42
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,4R,8S)-7-ethyl-8-[1-hydroxy-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-oxo-2,9-diazatricyclo[5.3.1.04,11]undecan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCC12CCC3CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c4cnccn4)C4CCCCC4)C(C)(C)C)[C@H](C(=O)N[C@@H]1C(O)C(=O)N[C@@H](C)c1ccccc1)C32
• InChI: InChI=1S/C40H55N7O6/c1-6-40-18-17-26-22-47(30(28(26)40)36(51)45-32(40)31(48)37(52)43-23(2)24-13-9-7-10-14-24)38(53)33(39(3,4)5)46-35(50)29(25-15-11-8-12-16-25)44-34(49)27-21-41-19-20-42-27/h7,9-10,13-14,19-21,23,25-26,28-33,48H,6,8,11-12,15-18,22H2,1-5H3,(H,43,52)(H,44,49)(H,45,51)(H,46,50)/t23-,26?,28?,29-,30-,31?,32+,33+,40?/m0/s1
• InChIKey: IVQZFVYVVFRHNF-UCIQDLDKSA-N
• XLogP: 3.06
• TPSA: 182.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.92
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,4R,8S)-7-ethyl-8-[1-hydroxy-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-oxo-2,9-diazatricyclo[5.3.1.04,11]undecan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,4R,8S)-7-ethyl-8-[1-hydroxy-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-oxo-2,9-diazatricyclo[5.3.1.04,11]undecan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 90144551) is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,4R,8S)-7-ethyl-8-[1-hydroxy-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-oxo-2,9-diazatricyclo[5.3.1.04,11]undecan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,4R,8S)-7-ethyl-8-[1-hydroxy-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-oxo-2,9-diazatricyclo[5.3.1.04,11]undecan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,4R,8S)-7-ethyl-8-[1-hydroxy-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-oxo-2,9-diazatricyclo[5.3.1.04,11]undecan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCC12CCC3CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c4cnccn4)C4CCCCC4)C(C)(C)C)[C@H](C(=O)N[C@@H]1C(O)C(=O)N[C@@H](C)c1ccccc1)C32.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,4R,8S)-7-ethyl-8-[1-hydroxy-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-oxo-2,9-diazatricyclo[5.3.1.04,11]undecan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is IVQZFVYVVFRHNF-UCIQDLDKSA-N. The full InChI is InChI=1S/C40H55N7O6/c1-6-40-18-17-26-22-47(30(28(26)40)36(51)45-32(40)31(48)37(52)43-23(2)24-13-9-7-10-14-24)38(53)33(39(3,4)5)46-35(50)29(25-15-11-8-12-16-25)44-34(49)27-21-41-19-20-42-27/h7,9-10,13-14,19-21,23,25-26,28-33,48H,6,8,11-12,15-18,22H2,1-5H3,(H,43,52)(H,44,49)(H,45,51)(H,46,50)/t23-,26?,28?,29-,30-,31?,32+,33+,40?/m0/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,4R,8S)-7-ethyl-8-[1-hydroxy-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-oxo-2,9-diazatricyclo[5.3.1.04,11]undecan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,4R,8S)-7-ethyl-8-[1-hydroxy-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-oxo-2,9-diazatricyclo[5.3.1.04,11]undecan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 729.92 g/mol, XLogP of 3.06, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,4R,8S)-7-ethyl-8-[1-hydroxy-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-oxo-2,9-diazatricyclo[5.3.1.04,11]undecan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 90144551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).