4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide

C73H98N6O10 — CID 58341167

About 4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide

4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide (PubChem CID 58341167) has the molecular formula C73H98N6O10 and a molecular weight of 1219.62 g/mol. Its IUPAC name is 4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
• PubChem CID: 58341167
• Molecular Formula: C73H98N6O10
• Molecular Weight: 1219.62 g/mol
• Exact Mass: 1218.73
• IUPAC Name: 4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1CN(CCc1ccccc1)C(=O)CCC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3C[C@H](OC)CN3C(=O)[C@@H](CC(=O)C(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1
• InChI: InChI=1S/C73H98N6O10/c1-7-51(4)70(84)75-69(58-26-18-11-19-27-58)73(87)79-49-63(89-6)43-61(79)46-76(40-38-52-20-12-8-13-21-52)67(82)37-36-65(80)57-32-28-54(29-33-57)55-30-34-59(35-31-55)71(85)74-45-68(83)77(41-39-53-22-14-9-15-23-53)47-60-42-62(88-5)48-78(60)72(86)64(44-66(81)50(2)3)56-24-16-10-17-25-56/h8-9,12-15,20-23,28-35,50-51,56,58,60-64,69H,7,10-11,16-19,24-27,36-49H2,1-6H3,(H,74,85)(H,75,84)/t51-,60+,61+,62+,63+,64+,69+/m1/s1
• InChIKey: VMWGRCNJRZPWRC-PXABFDCNSA-N
• XLogP: 10.34
• TPSA: 192.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1219.62
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide?

The IUPAC name of 4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide (CID 58341167) is 4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide?

The canonical SMILES for 4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1CN(CCc1ccccc1)C(=O)CCC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3C[C@H](OC)CN3C(=O)[C@@H](CC(=O)C(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1.

What is the InChIKey of 4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide?

The InChIKey is VMWGRCNJRZPWRC-PXABFDCNSA-N. The full InChI is InChI=1S/C73H98N6O10/c1-7-51(4)70(84)75-69(58-26-18-11-19-27-58)73(87)79-49-63(89-6)43-61(79)46-76(40-38-52-20-12-8-13-21-52)67(82)37-36-65(80)57-32-28-54(29-33-57)55-30-34-59(35-31-55)71(85)74-45-68(83)77(41-39-53-22-14-9-15-23-53)47-60-42-62(88-5)48-78(60)72(86)64(44-66(81)50(2)3)56-24-16-10-17-25-56/h8-9,12-15,20-23,28-35,50-51,56,58,60-64,69H,7,10-11,16-19,24-27,36-49H2,1-6H3,(H,74,85)(H,75,84)/t51-,60+,61+,62+,63+,64+,69+/m1/s1.

What are the key properties of 4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide?

4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide has a molecular weight of 1219.62 g/mol, XLogP of 10.34, 30 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-5-methyl-4-oxohexanoyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 58341167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).