1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]-3-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide

C47H69N9O7 — CID 76772716

About 1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]-3-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide

1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]-3-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide (PubChem CID 76772716) has the molecular formula C47H69N9O7 and a molecular weight of 872.13 g/mol. Its IUPAC name is 1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]-3-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]-3-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide
• PubChem CID: 76772716
• Molecular Formula: C47H69N9O7
• Molecular Weight: 872.13 g/mol
• Exact Mass: 871.53
• IUPAC Name: 1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]-3-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCC(NC(=O)c2cccc(C(=O)NC3CC(C(=O)NC4CCCc5ccccc54)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)c2)C1)C(C)(C)C
• InChI: InChI=1S/C47H69N9O7/c1-27(48-9)39(57)53-37(46(3,4)5)44(62)55-22-21-32(25-55)50-41(59)30-17-13-18-31(23-30)42(60)51-33-24-36(43(61)52-35-20-14-16-29-15-11-12-19-34(29)35)56(26-33)45(63)38(47(6,7)8)54-40(58)28(2)49-10/h11-13,15,17-19,23,27-28,32-33,35-38,48-49H,14,16,20-22,24-26H2,1-10H3,(H,50,59)(H,51,60)(H,52,61)(H,53,57)(H,54,58)
• InChIKey: CJMWSEJDBALXRH-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 210.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.13
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]-3-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide (CID 76772716) is 1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]-3-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]-3-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide is CNC(C)C(=O)NC(C(=O)N1CCC(NC(=O)c2cccc(C(=O)NC3CC(C(=O)NC4CCCc5ccccc54)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)c2)C1)C(C)(C)C.

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

The InChIKey is CJMWSEJDBALXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H69N9O7/c1-27(48-9)39(57)53-37(46(3,4)5)44(62)55-22-21-32(25-55)50-41(59)30-17-13-18-31(23-30)42(60)51-33-24-36(43(61)52-35-20-14-16-29-15-11-12-19-34(29)35)56(26-33)45(63)38(47(6,7)8)54-40(58)28(2)49-10/h11-13,15,17-19,23,27-28,32-33,35-38,48-49H,14,16,20-22,24-26H2,1-10H3,(H,50,59)(H,51,60)(H,52,61)(H,53,57)(H,54,58).

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

1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]-3-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide has a molecular weight of 872.13 g/mol, XLogP of 2.19, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]-3-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 76772716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).