N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C37H59N7O6 — CID 143064191

About N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 143064191) has the molecular formula C37H59N7O6 and a molecular weight of 697.92 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-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-[(2S,4S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 143064191
• Molecular Formula: C37H59N7O6
• Molecular Weight: 697.92 g/mol
• Exact Mass: 697.45
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: C=CCNC(=O)C(O)C(CCCC)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C37H59N7O6/c1-8-10-16-26(30(45)35(49)40-17-9-2)41-33(47)28-20-25(23(3)4)22-44(28)36(50)31(37(5,6)7)43-34(48)29(24-14-12-11-13-15-24)42-32(46)27-21-38-18-19-39-27/h9,18-19,21,23-26,28-31,45H,2,8,10-17,20,22H2,1,3-7H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48)/t25-,26?,28+,29+,30?,31-/m1/s1
• InChIKey: HXSOGNCVPKTVGN-DWLOUQFYSA-N
• XLogP: 2.90
• TPSA: 182.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.92
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-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-[(2S,4S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 143064191) is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-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-[(2S,4S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-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-[(2S,4S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is C=CCNC(=O)C(O)C(CCCC)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is HXSOGNCVPKTVGN-DWLOUQFYSA-N. The full InChI is InChI=1S/C37H59N7O6/c1-8-10-16-26(30(45)35(49)40-17-9-2)41-33(47)28-20-25(23(3)4)22-44(28)36(50)31(37(5,6)7)43-34(48)29(24-14-12-11-13-15-24)42-32(46)27-21-38-18-19-39-27/h9,18-19,21,23-26,28-31,45H,2,8,10-17,20,22H2,1,3-7H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48)/t25-,26?,28+,29+,30?,31-/m1/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 697.92 g/mol, XLogP of 2.90, 16 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-[(2S,4S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 143064191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).