N'-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]butanediamide

C59H82N10O8 — CID 123473553

About N'-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]butanediamide

N'-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]butanediamide (PubChem CID 123473553) has the molecular formula C59H82N10O8 and a molecular weight of 1059.37 g/mol. Its IUPAC name is N'-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]butanediamide.

Molecular Properties

• Compound Name: N'-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]butanediamide
• PubChem CID: 123473553
• Molecular Formula: C59H82N10O8
• Molecular Weight: 1059.37 g/mol
• Exact Mass: 1058.63
• IUPAC Name: N'-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]butanediamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1Cc2cc(NC(=O)CCC(=O)NC3CC(C(=O)NC4CCCc5ccccc54)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)ccc2CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C59H82N10O8/c1-34(60-9)52(72)66-50(58(3,4)5)56(76)68-32-39-29-40(26-25-38(39)30-46(68)54(74)64-44-23-15-19-36-17-11-13-21-42(36)44)62-48(70)27-28-49(71)63-41-31-47(55(75)65-45-24-16-20-37-18-12-14-22-43(37)45)69(33-41)57(77)51(59(6,7)8)67-53(73)35(2)61-10/h11-14,17-18,21-22,25-26,29,34-35,41,44-47,50-51,60-61H,15-16,19-20,23-24,27-28,30-33H2,1-10H3,(H,62,70)(H,63,71)(H,64,74)(H,65,75)(H,66,72)(H,67,73)
• InChIKey: UPDUAIFXVNIUNE-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 239.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.37
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]butanediamide?

The IUPAC name of N'-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]butanediamide (CID 123473553) is N'-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]butanediamide.

What is the SMILES notation for N'-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]butanediamide?

The canonical SMILES for N'-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]butanediamide is CNC(C)C(=O)NC(C(=O)N1Cc2cc(NC(=O)CCC(=O)NC3CC(C(=O)NC4CCCc5ccccc54)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)ccc2CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of N'-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]butanediamide?

The InChIKey is UPDUAIFXVNIUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H82N10O8/c1-34(60-9)52(72)66-50(58(3,4)5)56(76)68-32-39-29-40(26-25-38(39)30-46(68)54(74)64-44-23-15-19-36-17-11-13-21-42(36)44)62-48(70)27-28-49(71)63-41-31-47(55(75)65-45-24-16-20-37-18-12-14-22-43(37)45)69(33-41)57(77)51(59(6,7)8)67-53(73)35(2)61-10/h11-14,17-18,21-22,25-26,29,34-35,41,44-47,50-51,60-61H,15-16,19-20,23-24,27-28,30-33H2,1-10H3,(H,62,70)(H,63,71)(H,64,74)(H,65,75)(H,66,72)(H,67,73).

What are the key properties of N'-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]butanediamide?

N'-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]butanediamide has a molecular weight of 1059.37 g/mol, XLogP of 4.41, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]butanediamide is sourced from PubChem (CID 123473553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).