1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-[2-[1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-5-formylpyrrolidin-3-yl]oxyethynoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;ethane;methanol;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

C55H90N8O10 — CID 143537776

IUPAC1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-[2-[1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-5-formylpyrrolidin-3-yl]oxyethynoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;ethane;methanol;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC.CC.CC(C)(C)C(NC(=O)CN)C(=O)N1CC(OC#COC2CC(C(=O)NC3CCCc4ccccc43)N(C(=O)C(NC(=O)CN)C(C)(C)C)C2)CC1C=O.CNC1CCCc2ccccc21.CO.CO
InChIInChI=1S/C38H55N7O8.C11H15N.2C2H6.2CH4O/c1-37(2,3)32(42-30(47)18-39)35(50)44-20-25(16-24(44)22-46)52-14-15-53-26-17-29(34(49)41-28-13-9-11-23-10-7-8-12-27(23)28)45(21-26)36(51)33(38(4,5)6)43-31(48)19-40;1-12-11-8-4-6-9-5-2-3-7-10(9)11;4*1-2/h7-8,10,12,22,24-26,28-29,32-33H,9,11,13,16-21,39-40H2,1-6H3,(H,41,49)(H,42,47)(H,43,48);2-3,5,7,11-12H,4,6,8H2,1H3;2*1-2H3;2*2H,1H3
InChIKeyULSGOXLNEUUAOK-UHFFFAOYSA-N
MW1023.37 g/mol
LogP3.80
Rot. Bonds12

About 1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-[2-[1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-5-formylpyrrolidin-3-yl]oxyethynoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;ethane;methanol;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-[2-[1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-5-formylpyrrolidin-3-yl]oxyethynoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;ethane;methanol;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 143537776) has the molecular formula C55H90N8O10 and a molecular weight of 1023.37 g/mol. Its IUPAC name is 1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-[2-[1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-5-formylpyrrolidin-3-yl]oxyethynoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;ethane;methanol;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-[2-[1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-5-formylpyrrolidin-3-yl]oxyethynoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;ethane;methanol;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID143537776
Molecular FormulaC55H90N8O10
Molecular Weight1023.37 g/mol
Exact Mass1022.68
IUPAC Name1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-[2-[1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-5-formylpyrrolidin-3-yl]oxyethynoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;ethane;methanol;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC.CC.CC(C)(C)C(NC(=O)CN)C(=O)N1CC(OC#COC2CC(C(=O)NC3CCCc4ccccc43)N(C(=O)C(NC(=O)CN)C(C)(C)C)C2)CC1C=O.CNC1CCCc2ccccc21.CO.CO
InChIInChI=1S/C38H55N7O8.C11H15N.2C2H6.2CH4O/c1-37(2,3)32(42-30(47)18-39)35(50)44-20-25(16-24(44)22-46)52-14-15-53-26-17-29(34(49)41-28-13-9-11-23-10-7-8-12-27(23)28)45(21-26)36(51)33(38(4,5)6)43-31(48)19-40;1-12-11-8-4-6-9-5-2-3-7-10(9)11;4*1-2/h7-8,10,12,22,24-26,28-29,32-33H,9,11,13,16-21,39-40H2,1-6H3,(H,41,49)(H,42,47)(H,43,48);2-3,5,7,11-12H,4,6,8H2,1H3;2*1-2H3;2*2H,1H3
InChIKeyULSGOXLNEUUAOK-UHFFFAOYSA-N
XLogP3.80
TPSA267.98 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.37
LogP ≤ 53.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-[2-[1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-5-formylpyrrolidin-3-yl]oxyethynoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;ethane;methanol;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of 1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-[2-[1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-5-formylpyrrolidin-3-yl]oxyethynoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;ethane;methanol;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (CID 143537776) is 1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-[2-[1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-5-formylpyrrolidin-3-yl]oxyethynoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;ethane;methanol;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for 1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-[2-[1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-5-formylpyrrolidin-3-yl]oxyethynoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;ethane;methanol;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for 1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-[2-[1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-5-formylpyrrolidin-3-yl]oxyethynoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;ethane;methanol;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is CC.CC.CC(C)(C)C(NC(=O)CN)C(=O)N1CC(OC#COC2CC(C(=O)NC3CCCc4ccccc43)N(C(=O)C(NC(=O)CN)C(C)(C)C)C2)CC1C=O.CNC1CCCc2ccccc21.CO.CO.
What is the InChIKey of 1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-[2-[1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-5-formylpyrrolidin-3-yl]oxyethynoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;ethane;methanol;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is ULSGOXLNEUUAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N7O8.C11H15N.2C2H6.2CH4O/c1-37(2,3)32(42-30(47)18-39)35(50)44-20-25(16-24(44)22-46)52-14-15-53-26-17-29(34(49)41-28-13-9-11-23-10-7-8-12-27(23)28)45(21-26)36(51)33(38(4,5)6)43-31(48)19-40;1-12-11-8-4-6-9-5-2-3-7-10(9)11;4*1-2/h7-8,10,12,22,24-26,28-29,32-33H,9,11,13,16-21,39-40H2,1-6H3,(H,41,49)(H,42,47)(H,43,48);2-3,5,7,11-12H,4,6,8H2,1H3;2*1-2H3;2*2H,1H3.
What are the key properties of 1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-[2-[1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-5-formylpyrrolidin-3-yl]oxyethynoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;ethane;methanol;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-[2-[1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-5-formylpyrrolidin-3-yl]oxyethynoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;ethane;methanol;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 1023.37 g/mol, XLogP of 3.80, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-[2-[1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-5-formylpyrrolidin-3-yl]oxyethynoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;ethane;methanol;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 143537776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).