naphthalen-1-yl (3R,4R)-3-[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C43H54N8O8 — CID 143696480

About naphthalen-1-yl (3R,4R)-3-[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

naphthalen-1-yl (3R,4R)-3-[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 143696480) has the molecular formula C43H54N8O8 and a molecular weight of 810.95 g/mol. Its IUPAC name is naphthalen-1-yl (3R,4R)-3-[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: naphthalen-1-yl (3R,4R)-3-[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 143696480
• Molecular Formula: C43H54N8O8
• Molecular Weight: 810.95 g/mol
• Exact Mass: 810.41
• IUPAC Name: naphthalen-1-yl (3R,4R)-3-[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CCC[C@H](NC(=O)[C@@H]1CN(C(=O)Oc2cccc3ccccc23)C[C@@H]1N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C1(C)C)C(O)C(=O)NC1CC1
• InChI: InChI=1S/C43H54N8O8/c1-4-11-30(35(52)40(56)46-27-18-19-27)47-37(53)29-23-50(42(58)59-33-17-10-15-25-12-8-9-16-28(25)33)24-32(29)51-41(57)36(43(51,2)3)49-39(55)34(26-13-6-5-7-14-26)48-38(54)31-22-44-20-21-45-31/h8-10,12,15-17,20-22,26-27,29-30,32,34-36,52H,4-7,11,13-14,18-19,23-24H2,1-3H3,(H,46,56)(H,47,53)(H,48,54)(H,49,55)/t29-,30+,32+,34+,35?,36-/m1/s1
• InChIKey: PTSMJIAMKIRKFV-SRKCYHQRSA-N
• XLogP: 2.84
• TPSA: 212.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	810.95
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (3R,4R)-3-[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of naphthalen-1-yl (3R,4R)-3-[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 143696480) is naphthalen-1-yl (3R,4R)-3-[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for naphthalen-1-yl (3R,4R)-3-[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for naphthalen-1-yl (3R,4R)-3-[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is CCC[C@H](NC(=O)[C@@H]1CN(C(=O)Oc2cccc3ccccc23)C[C@@H]1N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C1(C)C)C(O)C(=O)NC1CC1.

What is the InChIKey of naphthalen-1-yl (3R,4R)-3-[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is PTSMJIAMKIRKFV-SRKCYHQRSA-N. The full InChI is InChI=1S/C43H54N8O8/c1-4-11-30(35(52)40(56)46-27-18-19-27)47-37(53)29-23-50(42(58)59-33-17-10-15-25-12-8-9-16-28(25)33)24-32(29)51-41(57)36(43(51,2)3)49-39(55)34(26-13-6-5-7-14-26)48-38(54)31-22-44-20-21-45-31/h8-10,12,15-17,20-22,26-27,29-30,32,34-36,52H,4-7,11,13-14,18-19,23-24H2,1-3H3,(H,46,56)(H,47,53)(H,48,54)(H,49,55)/t29-,30+,32+,34+,35?,36-/m1/s1.

What are the key properties of naphthalen-1-yl (3R,4R)-3-[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

naphthalen-1-yl (3R,4R)-3-[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 810.95 g/mol, XLogP of 2.84, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-1-yl (3R,4R)-3-[(3S)-3-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143696480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).