2-amino-N-[1-[[1-[6-amino-1-[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide

C36H51N7O5 — CID 122696407

IUPAC2-amino-N-[1-[[1-[6-amino-1-[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
SMILESCC1CC(NC(=O)C(Cc2ccccc2)NC(=O)C(N)Cc2ccccc2)C(=O)N1C(CCCCN)C(=O)N1CC2CC(C1)N2CCO
InChIInChI=1S/C36H51N7O5/c1-24-18-31(35(47)43(24)32(14-8-9-15-37)36(48)41-22-27-21-28(23-41)42(27)16-17-44)40-34(46)30(20-26-12-6-3-7-13-26)39-33(45)29(38)19-25-10-4-2-5-11-25/h2-7,10-13,24,27-32,44H,8-9,14-23,37-38H2,1H3,(H,39,45)(H,40,46)
InChIKeyUHLYCYXWUJTUCH-UHFFFAOYSA-N
MW661.85 g/mol
LogP0.16
Rot. Bonds16

About 2-amino-N-[1-[[1-[6-amino-1-[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide

2-amino-N-[1-[[1-[6-amino-1-[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide (PubChem CID 122696407) has the molecular formula C36H51N7O5 and a molecular weight of 661.85 g/mol. Its IUPAC name is 2-amino-N-[1-[[1-[6-amino-1-[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-amino-N-[1-[[1-[6-amino-1-[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
PubChem CID122696407
Molecular FormulaC36H51N7O5
Molecular Weight661.85 g/mol
Exact Mass661.40
IUPAC Name2-amino-N-[1-[[1-[6-amino-1-[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
SMILESCC1CC(NC(=O)C(Cc2ccccc2)NC(=O)C(N)Cc2ccccc2)C(=O)N1C(CCCCN)C(=O)N1CC2CC(C1)N2CCO
InChIInChI=1S/C36H51N7O5/c1-24-18-31(35(47)43(24)32(14-8-9-15-37)36(48)41-22-27-21-28(23-41)42(27)16-17-44)40-34(46)30(20-26-12-6-3-7-13-26)39-33(45)29(38)19-25-10-4-2-5-11-25/h2-7,10-13,24,27-32,44H,8-9,14-23,37-38H2,1H3,(H,39,45)(H,40,46)
InChIKeyUHLYCYXWUJTUCH-UHFFFAOYSA-N
XLogP0.16
TPSA174.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.85
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-N-[1-[[1-[6-amino-1-[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide with MolForge

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Related Compounds

2-amino-N-[1-[[1-[6-amino-1-(3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 122696520
2-amino-N-[1-[[1-[6-amino-1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methyl-3-phenylpropanamide
CID 122696516
(2R)-2-amino-N-[(3R)-1,5-dimethyl-2-oxopyrrolidin-3-yl]-3-phenylpropanamide
CID 139404976
2-amino-N-[1-[1-[6-amino-1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]-2-oxo-3,4-dihydroquinolin-3-yl]-3-phenylpropanamide
CID 122696408
N-[6-amino-1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146327912
benzyl 2-[6-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate
CID 146327941
N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146368271
N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 145185953
(2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 155783385
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 18222554
(2R)-N-[(2R)-6-amino-1-[4-(methylcarbamothioylamino)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 167436762
(2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146509793

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[[1-[6-amino-1-[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?
The IUPAC name of 2-amino-N-[1-[[1-[6-amino-1-[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide (CID 122696407) is 2-amino-N-[1-[[1-[6-amino-1-[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-amino-N-[1-[[1-[6-amino-1-[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for 2-amino-N-[1-[[1-[6-amino-1-[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide is CC1CC(NC(=O)C(Cc2ccccc2)NC(=O)C(N)Cc2ccccc2)C(=O)N1C(CCCCN)C(=O)N1CC2CC(C1)N2CCO.
What is the InChIKey of 2-amino-N-[1-[[1-[6-amino-1-[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?
The InChIKey is UHLYCYXWUJTUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N7O5/c1-24-18-31(35(47)43(24)32(14-8-9-15-37)36(48)41-22-27-21-28(23-41)42(27)16-17-44)40-34(46)30(20-26-12-6-3-7-13-26)39-33(45)29(38)19-25-10-4-2-5-11-25/h2-7,10-13,24,27-32,44H,8-9,14-23,37-38H2,1H3,(H,39,45)(H,40,46).
What are the key properties of 2-amino-N-[1-[[1-[6-amino-1-[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?
2-amino-N-[1-[[1-[6-amino-1-[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide has a molecular weight of 661.85 g/mol, XLogP of 0.16, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[[1-[6-amino-1-[6-(2-hydroxyethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 122696407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).