(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C70H88F2N8O8 — CID 58264187

About (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 58264187) has the molecular formula C70H88F2N8O8 and a molecular weight of 1207.52 g/mol. Its IUPAC name is (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58264187
• Molecular Formula: C70H88F2N8O8
• Molecular Weight: 1207.52 g/mol
• Exact Mass: 1206.67
• IUPAC Name: (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccc(F)cc65)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccc(F)cc21)C1CCCCC1
• InChI: InChI=1S/C70H88F2N8O8/c1-5-41(2)64(82)78-63(48-16-10-7-11-17-48)70(88)80-40-54(37-61(80)68(86)77-59-21-13-19-47-31-33-52(72)35-56(47)59)75-66(84)50-28-24-44(25-29-50)43-22-26-49(27-23-43)65(83)74-53-36-60(67(85)76-58-20-12-18-46-30-32-51(71)34-55(46)58)79(39-53)69(87)57(38-62(81)42(3)73-4)45-14-8-6-9-15-45/h22-35,41-42,45,48,53-54,57-61,63,73H,5-21,36-40H2,1-4H3,(H,74,83)(H,75,84)(H,76,85)(H,77,86)(H,78,82)/t41-,42+,53+,54+,57+,58-,59-,60+,61+,63+/m1/s1
• InChIKey: NUEAEOCWIQRRTO-KHVMYRONSA-N
• XLogP: 9.29
• TPSA: 215.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.52
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 58264187) is (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccc(F)cc65)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccc(F)cc21)C1CCCCC1.

What is the InChIKey of (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is NUEAEOCWIQRRTO-KHVMYRONSA-N. The full InChI is InChI=1S/C70H88F2N8O8/c1-5-41(2)64(82)78-63(48-16-10-7-11-17-48)70(88)80-40-54(37-61(80)68(86)77-59-21-13-19-47-31-33-52(72)35-56(47)59)75-66(84)50-28-24-44(25-29-50)43-22-26-49(27-23-43)65(83)74-53-36-60(67(85)76-58-20-12-18-46-30-32-51(71)34-55(46)58)79(39-53)69(87)57(38-62(81)42(3)73-4)45-14-8-6-9-15-45/h22-35,41-42,45,48,53-54,57-61,63,73H,5-21,36-40H2,1-4H3,(H,74,83)(H,75,84)(H,76,85)(H,77,86)(H,78,82)/t41-,42+,53+,54+,57+,58-,59-,60+,61+,63+/m1/s1.

What are the key properties of (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1207.52 g/mol, XLogP of 9.29, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-[[4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58264187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).