3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]pyrrolidin-3-yl]carbamoyl]-5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid

C62H85N9O10 — CID 123747603

About 3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]pyrrolidin-3-yl]carbamoyl]-5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid

3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]pyrrolidin-3-yl]carbamoyl]-5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid (PubChem CID 123747603) has the molecular formula C62H85N9O10 and a molecular weight of 1116.41 g/mol. Its IUPAC name is 3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]pyrrolidin-3-yl]carbamoyl]-5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]pyrrolidin-3-yl]carbamoyl]-5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid
• PubChem CID: 123747603
• Molecular Formula: C62H85N9O10
• Molecular Weight: 1116.41 g/mol
• Exact Mass: 1115.64
• IUPAC Name: 3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]pyrrolidin-3-yl]carbamoyl]-5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid
• SMILES: CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2cc(C(=O)O)cc(C(=O)NC3CC(C(=O)NC4CCCc5ccccc54)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)c2)CC1C(=O)CCCC1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C62H85N9O10/c1-35(63-9)53(73)68-51(61(3,4)5)58(78)70-33-43(31-48(70)50(72)27-17-23-38-21-15-20-37-18-11-13-24-45(37)38)65-55(75)40-28-41(30-42(29-40)60(80)81)56(76)66-44-32-49(57(77)67-47-26-16-22-39-19-12-14-25-46(39)47)71(34-44)59(79)52(62(6,7)8)69-54(74)36(2)64-10/h11-14,18-19,24-25,28-30,35-36,38,43-44,47-49,51-52,63-64H,15-17,20-23,26-27,31-34H2,1-10H3,(H,65,75)(H,66,76)(H,67,77)(H,68,73)(H,69,74)(H,80,81)
• InChIKey: COZQFEURKHUJMI-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 264.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1116.41
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]pyrrolidin-3-yl]carbamoyl]-5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid?

The IUPAC name of 3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]pyrrolidin-3-yl]carbamoyl]-5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid (CID 123747603) is 3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]pyrrolidin-3-yl]carbamoyl]-5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid.

What is the SMILES notation for 3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]pyrrolidin-3-yl]carbamoyl]-5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid?

The canonical SMILES for 3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]pyrrolidin-3-yl]carbamoyl]-5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2cc(C(=O)O)cc(C(=O)NC3CC(C(=O)NC4CCCc5ccccc54)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)c2)CC1C(=O)CCCC1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]pyrrolidin-3-yl]carbamoyl]-5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid?

The InChIKey is COZQFEURKHUJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H85N9O10/c1-35(63-9)53(73)68-51(61(3,4)5)58(78)70-33-43(31-48(70)50(72)27-17-23-38-21-15-20-37-18-11-13-24-45(37)38)65-55(75)40-28-41(30-42(29-40)60(80)81)56(76)66-44-32-49(57(77)67-47-26-16-22-39-19-12-14-25-46(39)47)71(34-44)59(79)52(62(6,7)8)69-54(74)36(2)64-10/h11-14,18-19,24-25,28-30,35-36,38,43-44,47-49,51-52,63-64H,15-17,20-23,26-27,31-34H2,1-10H3,(H,65,75)(H,66,76)(H,67,77)(H,68,73)(H,69,74)(H,80,81).

What are the key properties of 3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]pyrrolidin-3-yl]carbamoyl]-5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid?

3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]pyrrolidin-3-yl]carbamoyl]-5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid has a molecular weight of 1116.41 g/mol, XLogP of 5.11, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]pyrrolidin-3-yl]carbamoyl]-5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 123747603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).