(2S)-N-[(1R)-5-[4-[4-[(5R)-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide

C67H87N7O6 — CID 165106223

About (2S)-N-[(1R)-5-[4-[4-[(5R)-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(1R)-5-[4-[4-[(5R)-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 165106223) has the molecular formula C67H87N7O6 and a molecular weight of 1086.48 g/mol. Its IUPAC name is (2S)-N-[(1R)-5-[4-[4-[(5R)-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-5-[4-[4-[(5R)-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 165106223
• Molecular Formula: C67H87N7O6
• Molecular Weight: 1086.48 g/mol
• Exact Mass: 1085.67
• IUPAC Name: (2S)-N-[(1R)-5-[4-[4-[(5R)-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2c(-c3ccc(-c4ccc(-c5cccc6c5CCC[C@H]6NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)cc4)cc3)cccc21)C1CCCCC1
• InChI: InChI=1S/C67H87N7O6/c1-5-42(2)62(75)71-60(48-18-8-6-9-19-48)66(79)73-40-16-30-58(73)64(77)69-56-28-14-24-52-50(22-12-26-54(52)56)46-36-32-44(33-37-46)45-34-38-47(39-35-45)51-23-13-27-55-53(51)25-15-29-57(55)70-65(78)59-31-17-41-74(59)67(80)61(49-20-10-7-11-21-49)72-63(76)43(3)68-4/h12-13,22-23,26-27,32-39,42-43,48-49,56-61,68H,5-11,14-21,24-25,28-31,40-41H2,1-4H3,(H,69,77)(H,70,78)(H,71,75)(H,72,76)/t42-,43+,56-,57-,58+,59+,60+,61+/m1/s1
• InChIKey: ZEBLLGCLBDIUQT-GUQIKLNGSA-N
• XLogP: 10.44
• TPSA: 169.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.48
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-5-[4-[4-[(5R)-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1R)-5-[4-[4-[(5R)-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 165106223) is (2S)-N-[(1R)-5-[4-[4-[(5R)-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1R)-5-[4-[4-[(5R)-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1R)-5-[4-[4-[(5R)-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2c(-c3ccc(-c4ccc(-c5cccc6c5CCC[C@H]6NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)cc4)cc3)cccc21)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1R)-5-[4-[4-[(5R)-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is ZEBLLGCLBDIUQT-GUQIKLNGSA-N. The full InChI is InChI=1S/C67H87N7O6/c1-5-42(2)62(75)71-60(48-18-8-6-9-19-48)66(79)73-40-16-30-58(73)64(77)69-56-28-14-24-52-50(22-12-26-54(52)56)46-36-32-44(33-37-46)45-34-38-47(39-35-45)51-23-13-27-55-53(51)25-15-29-57(55)70-65(78)59-31-17-41-74(59)67(80)61(49-20-10-7-11-21-49)72-63(76)43(3)68-4/h12-13,22-23,26-27,32-39,42-43,48-49,56-61,68H,5-11,14-21,24-25,28-31,40-41H2,1-4H3,(H,69,77)(H,70,78)(H,71,75)(H,72,76)/t42-,43+,56-,57-,58+,59+,60+,61+/m1/s1.

What are the key properties of (2S)-N-[(1R)-5-[4-[4-[(5R)-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide?

(2S)-N-[(1R)-5-[4-[4-[(5R)-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 1086.48 g/mol, XLogP of 10.44, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-5-[4-[4-[(5R)-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165106223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).