4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-propylphenyl)methylcarbamoyl]pyrrolidin-3-yl]-5-N-[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2H-triazole-4,5-dicarboxamide

C53H77N13O8 — CID 123666943

IUPAC4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-propylphenyl)methylcarbamoyl]pyrrolidin-3-yl]-5-N-[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2H-triazole-4,5-dicarboxamide
SMILESCCCc1ccccc1CNC(=O)C1CC(NC(=O)c2n[nH]nc2C(=O)NC2CC(C(=O)NC3CCCc4ccccc43)N(C(=O)C(NC(=O)C(C)NC)C(C)C)C2)CN1C(=O)C(NC(=O)C(C)NC)C(C)(C)C
InChIInChI=1S/C53H77N13O8/c1-11-17-32-18-12-13-20-34(32)26-56-47(69)39-24-35(28-66(39)52(74)44(53(6,7)8)61-46(68)31(5)55-10)57-49(71)42-43(63-64-62-42)50(72)58-36-25-40(48(70)59-38-23-16-21-33-19-14-15-22-37(33)38)65(27-36)51(73)41(29(2)3)60-45(67)30(4)54-9/h12-15,18-20,22,29-31,35-36,38-41,44,54-55H,11,16-17,21,23-28H2,1-10H3,(H,56,69)(H,57,71)(H,58,72)(H,59,70)(H,60,67)(H,61,68)(H,62,63,64)
InChIKeyUPOUODGKRLCLFD-UHFFFAOYSA-N
MW1024.28 g/mol
LogP1.55
Rot. Bonds20

About 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-propylphenyl)methylcarbamoyl]pyrrolidin-3-yl]-5-N-[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2H-triazole-4,5-dicarboxamide

4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-propylphenyl)methylcarbamoyl]pyrrolidin-3-yl]-5-N-[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2H-triazole-4,5-dicarboxamide (PubChem CID 123666943) has the molecular formula C53H77N13O8 and a molecular weight of 1024.28 g/mol. Its IUPAC name is 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-propylphenyl)methylcarbamoyl]pyrrolidin-3-yl]-5-N-[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2H-triazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-propylphenyl)methylcarbamoyl]pyrrolidin-3-yl]-5-N-[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2H-triazole-4,5-dicarboxamide
PubChem CID123666943
Molecular FormulaC53H77N13O8
Molecular Weight1024.28 g/mol
Exact Mass1023.60
IUPAC Name4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-propylphenyl)methylcarbamoyl]pyrrolidin-3-yl]-5-N-[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2H-triazole-4,5-dicarboxamide
SMILESCCCc1ccccc1CNC(=O)C1CC(NC(=O)c2n[nH]nc2C(=O)NC2CC(C(=O)NC3CCCc4ccccc43)N(C(=O)C(NC(=O)C(C)NC)C(C)C)C2)CN1C(=O)C(NC(=O)C(C)NC)C(C)(C)C
InChIInChI=1S/C53H77N13O8/c1-11-17-32-18-12-13-20-34(32)26-56-47(69)39-24-35(28-66(39)52(74)44(53(6,7)8)61-46(68)31(5)55-10)57-49(71)42-43(63-64-62-42)50(72)58-36-25-40(48(70)59-38-23-16-21-33-19-14-15-22-37(33)38)65(27-36)51(73)41(29(2)3)60-45(67)30(4)54-9/h12-15,18-20,22,29-31,35-36,38-41,44,54-55H,11,16-17,21,23-28H2,1-10H3,(H,56,69)(H,57,71)(H,58,72)(H,59,70)(H,60,67)(H,61,68)(H,62,63,64)
InChIKeyUPOUODGKRLCLFD-UHFFFAOYSA-N
XLogP1.55
TPSA280.85 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.28
LogP ≤ 51.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-propylphenyl)methylcarbamoyl]pyrrolidin-3-yl]-5-N-[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2H-triazole-4,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-propylphenyl)methylcarbamoyl]pyrrolidin-3-yl]-5-N-[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2H-triazole-4,5-dicarboxamide?
The IUPAC name of 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-propylphenyl)methylcarbamoyl]pyrrolidin-3-yl]-5-N-[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2H-triazole-4,5-dicarboxamide (CID 123666943) is 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-propylphenyl)methylcarbamoyl]pyrrolidin-3-yl]-5-N-[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2H-triazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-propylphenyl)methylcarbamoyl]pyrrolidin-3-yl]-5-N-[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2H-triazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-propylphenyl)methylcarbamoyl]pyrrolidin-3-yl]-5-N-[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2H-triazole-4,5-dicarboxamide is CCCc1ccccc1CNC(=O)C1CC(NC(=O)c2n[nH]nc2C(=O)NC2CC(C(=O)NC3CCCc4ccccc43)N(C(=O)C(NC(=O)C(C)NC)C(C)C)C2)CN1C(=O)C(NC(=O)C(C)NC)C(C)(C)C.
What is the InChIKey of 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-propylphenyl)methylcarbamoyl]pyrrolidin-3-yl]-5-N-[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2H-triazole-4,5-dicarboxamide?
The InChIKey is UPOUODGKRLCLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H77N13O8/c1-11-17-32-18-12-13-20-34(32)26-56-47(69)39-24-35(28-66(39)52(74)44(53(6,7)8)61-46(68)31(5)55-10)57-49(71)42-43(63-64-62-42)50(72)58-36-25-40(48(70)59-38-23-16-21-33-19-14-15-22-37(33)38)65(27-36)51(73)41(29(2)3)60-45(67)30(4)54-9/h12-15,18-20,22,29-31,35-36,38-41,44,54-55H,11,16-17,21,23-28H2,1-10H3,(H,56,69)(H,57,71)(H,58,72)(H,59,70)(H,60,67)(H,61,68)(H,62,63,64).
What are the key properties of 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-propylphenyl)methylcarbamoyl]pyrrolidin-3-yl]-5-N-[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2H-triazole-4,5-dicarboxamide?
4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-propylphenyl)methylcarbamoyl]pyrrolidin-3-yl]-5-N-[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2H-triazole-4,5-dicarboxamide has a molecular weight of 1024.28 g/mol, XLogP of 1.55, 20 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-propylphenyl)methylcarbamoyl]pyrrolidin-3-yl]-5-N-[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-2H-triazole-4,5-dicarboxamide is sourced from PubChem (CID 123666943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).