N-[1-cyclohexylidene-2-[[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C39H51N7O7 — CID 70339946

About N-[1-cyclohexylidene-2-[[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

N-[1-cyclohexylidene-2-[[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 70339946) has the molecular formula C39H51N7O7 and a molecular weight of 729.88 g/mol. Its IUPAC name is N-[1-cyclohexylidene-2-[[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclohexylidene-2-[[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 70339946
• Molecular Formula: C39H51N7O7
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.38
• IUPAC Name: N-[1-cyclohexylidene-2-[[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)C(NC(=O)c1cnccn1)=C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C39H51N7O7/c1-5-12-28(32(47)37(51)42-25-17-18-25)43-35(49)30-21-27(53-26-15-10-7-11-16-26)23-46(30)38(52)33(39(2,3)4)45-36(50)31(24-13-8-6-9-14-24)44-34(48)29-22-40-19-20-41-29/h7,10-11,15-16,19-20,22,25,27-28,30,33H,5-6,8-9,12-14,17-18,21,23H2,1-4H3,(H,42,51)(H,43,49)(H,44,48)(H,45,50)/t27-,28?,30+,33-/m1/s1
• InChIKey: WWZVBVNEBCEGPE-ULDNBZHMSA-N
• XLogP: 3.14
• TPSA: 188.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexylidene-2-[[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[1-cyclohexylidene-2-[[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 70339946) is N-[1-cyclohexylidene-2-[[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[1-cyclohexylidene-2-[[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[1-cyclohexylidene-2-[[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCCC(NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)C(NC(=O)c1cnccn1)=C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[1-cyclohexylidene-2-[[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is WWZVBVNEBCEGPE-ULDNBZHMSA-N. The full InChI is InChI=1S/C39H51N7O7/c1-5-12-28(32(47)37(51)42-25-17-18-25)43-35(49)30-21-27(53-26-15-10-7-11-16-26)23-46(30)38(52)33(39(2,3)4)45-36(50)31(24-13-8-6-9-14-24)44-34(48)29-22-40-19-20-41-29/h7,10-11,15-16,19-20,22,25,27-28,30,33H,5-6,8-9,12-14,17-18,21,23H2,1-4H3,(H,42,51)(H,43,49)(H,44,48)(H,45,50)/t27-,28?,30+,33-/m1/s1.

What are the key properties of N-[1-cyclohexylidene-2-[[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

N-[1-cyclohexylidene-2-[[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 729.88 g/mol, XLogP of 3.14, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexylidene-2-[[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 70339946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).