(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-5-[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]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C60H82N8O6 — CID 162373532

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

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-5-[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]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 162373532) has the molecular formula C60H82N8O6 and a molecular weight of 1011.37 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-5-[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]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-5-[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]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 162373532
• Molecular Formula: C60H82N8O6
• Molecular Weight: 1011.37 g/mol
• Exact Mass: 1010.64
• IUPAC Name: (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-5-[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]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2c(-c3ccc(-c4cccc5c4CCC[C@H]5NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)cc3)cccc21)C1CCCCC1
• InChI: InChI=1S/C60H82N8O6/c1-37(61-3)55(69)65-53(41-17-7-5-8-18-41)59(73)67-35-15-29-51(67)57(71)63-49-27-13-23-45-43(21-11-25-47(45)49)39-31-33-40(34-32-39)44-22-12-26-48-46(44)24-14-28-50(48)64-58(72)52-30-16-36-68(52)60(74)54(42-19-9-6-10-20-42)66-56(70)38(2)62-4/h11-12,21-22,25-26,31-34,37-38,41-42,49-54,61-62H,5-10,13-20,23-24,27-30,35-36H2,1-4H3,(H,63,71)(H,64,72)(H,65,69)(H,66,70)/t37-,38-,49+,50+,51-,52-,53-,54-/m0/s1
• InChIKey: LBDKEZZWHSPIQF-SLROOTAMSA-N
• XLogP: 7.34
• TPSA: 181.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.37
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-5-[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]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 162373532) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-5-[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]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-5-[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]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2c(-c3ccc(-c4cccc5c4CCC[C@H]5NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)cc3)cccc21)C1CCCCC1.

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

The InChIKey is LBDKEZZWHSPIQF-SLROOTAMSA-N. The full InChI is InChI=1S/C60H82N8O6/c1-37(61-3)55(69)65-53(41-17-7-5-8-18-41)59(73)67-35-15-29-51(67)57(71)63-49-27-13-23-45-43(21-11-25-47(45)49)39-31-33-40(34-32-39)44-22-12-26-48-46(44)24-14-28-50(48)64-58(72)52-30-16-36-68(52)60(74)54(42-19-9-6-10-20-42)66-56(70)38(2)62-4/h11-12,21-22,25-26,31-34,37-38,41-42,49-54,61-62H,5-10,13-20,23-24,27-30,35-36H2,1-4H3,(H,63,71)(H,64,72)(H,65,69)(H,66,70)/t37-,38-,49+,50+,51-,52-,53-,54-/m0/s1.

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

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-5-[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]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1011.37 g/mol, XLogP of 7.34, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-5-[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]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162373532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).