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

C60H82N8O6 — CID 175181769

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

(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-6-[4-[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 175181769) has the molecular formula C60H82N8O6 and a molecular weight of 1011.37 g/mol. Its IUPAC name is (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-6-[4-[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-6-[4-[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 175181769
• Molecular Formula: C60H82N8O6
• Molecular Weight: 1011.37 g/mol
• Exact Mass: 1010.64
• IUPAC Name: (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-6-[4-[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2cc(-c3ccc(-c4ccc5c(c4)CCC[C@H]5NC(=O)[C@@H]4CCCN4C(=O)C(NC(=O)C(C)NC)C4CCCCC4)cc3)ccc21)C1CCCCC1
• InChI: InChI=1S/C60H82N8O6/c1-37(61-3)55(69)65-53(41-15-7-5-8-16-41)59(73)67-33-13-23-51(67)57(71)63-49-21-11-19-45-35-43(29-31-47(45)49)39-25-27-40(28-26-39)44-30-32-48-46(36-44)20-12-22-50(48)64-58(72)52-24-14-34-68(52)60(74)54(42-17-9-6-10-18-42)66-56(70)38(2)62-4/h25-32,35-38,41-42,49-54,61-62H,5-24,33-34H2,1-4H3,(H,63,71)(H,64,72)(H,65,69)(H,66,70)/t37?,38?,49-,50-,51+,52+,53?,54?/m1/s1
• InChIKey: HWCCKTAOSODLSS-CMJMUKFTSA-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-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-6-[4-[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-6-[4-[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 175181769) is (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-6-[4-[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-6-[4-[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2cc(-c3ccc(-c4ccc5c(c4)CCC[C@H]5NC(=O)[C@@H]4CCCN4C(=O)C(NC(=O)C(C)NC)C4CCCCC4)cc3)ccc21)C1CCCCC1.

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

The InChIKey is HWCCKTAOSODLSS-CMJMUKFTSA-N. The full InChI is InChI=1S/C60H82N8O6/c1-37(61-3)55(69)65-53(41-15-7-5-8-16-41)59(73)67-33-13-23-51(67)57(71)63-49-21-11-19-45-35-43(29-31-47(45)49)39-25-27-40(28-26-39)44-30-32-48-46(36-44)20-12-22-50(48)64-58(72)52-24-14-34-68(52)60(74)54(42-17-9-6-10-18-42)66-56(70)38(2)62-4/h25-32,35-38,41-42,49-54,61-62H,5-24,33-34H2,1-4H3,(H,63,71)(H,64,72)(H,65,69)(H,66,70)/t37?,38?,49-,50-,51+,52+,53?,54?/m1/s1.

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

(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-6-[4-[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-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-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-6-[4-[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175181769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).