N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrazine-2-carboxamide

C39H44N6O6 — CID 506756

About N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrazine-2-carboxamide (PubChem CID 506756) has the molecular formula C39H44N6O6 and a molecular weight of 692.82 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 506756
• Molecular Formula: C39H44N6O6
• Molecular Weight: 692.82 g/mol
• Exact Mass: 692.33
• IUPAC Name: N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrazine-2-carboxamide
• SMILES: CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cnccn1)C(C)C
• InChI: InChI=1S/C39H44N6O6/c1-4-29(23-46)42-38(49)34-20-30(51-24-26-11-6-5-7-12-26)22-45(34)39(50)35(25(2)3)44-36(47)32(43-37(48)33-21-40-17-18-41-33)19-28-15-10-14-27-13-8-9-16-31(27)28/h5-18,21,23,25,29-30,32,34-35H,4,19-20,22,24H2,1-3H3,(H,42,49)(H,43,48)(H,44,47)/t29-,30+,32-,34-,35-/m0/s1
• InChIKey: IIDOFVABYVMNKD-GDCOMQTHSA-N
• XLogP: 3.39
• TPSA: 159.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.82
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrazine-2-carboxamide (CID 506756) is N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrazine-2-carboxamide is CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cnccn1)C(C)C.

What is the InChIKey of N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrazine-2-carboxamide?

The InChIKey is IIDOFVABYVMNKD-GDCOMQTHSA-N. The full InChI is InChI=1S/C39H44N6O6/c1-4-29(23-46)42-38(49)34-20-30(51-24-26-11-6-5-7-12-26)22-45(34)39(50)35(25(2)3)44-36(47)32(43-37(48)33-21-40-17-18-41-33)19-28-15-10-14-27-13-8-9-16-31(27)28/h5-18,21,23,25,29-30,32,34-35H,4,19-20,22,24H2,1-3H3,(H,42,49)(H,43,48)(H,44,47)/t29-,30+,32-,34-,35-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrazine-2-carboxamide?

N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 692.82 g/mol, XLogP of 3.39, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 506756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).