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

C35H49N7O6S — CID 122696520

IUPAC2-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
SMILESCC1CC(NC(=O)C(Cc2ccccc2)NC(=O)C(N)Cc2ccccc2)C(=O)N1C(CCCCN)C(=O)N1C2CC1CN(S(C)(=O)=O)C2
InChIInChI=1S/C35H49N7O6S/c1-23-17-30(34(45)41(23)31(15-9-10-16-36)35(46)42-26-20-27(42)22-40(21-26)49(2,47)48)39-33(44)29(19-25-13-7-4-8-14-25)38-32(43)28(37)18-24-11-5-3-6-12-24/h3-8,11-14,23,26-31H,9-10,15-22,36-37H2,1-2H3,(H,38,43)(H,39,44)
InChIKeyRASNPQRPIZMLBK-UHFFFAOYSA-N
MW695.89 g/mol
LogP0.13
Rot. Bonds15

About 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

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 (PubChem CID 122696520) has the molecular formula C35H49N7O6S and a molecular weight of 695.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID122696520
Molecular FormulaC35H49N7O6S
Molecular Weight695.89 g/mol
Exact Mass695.35
IUPAC Name2-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
SMILESCC1CC(NC(=O)C(Cc2ccccc2)NC(=O)C(N)Cc2ccccc2)C(=O)N1C(CCCCN)C(=O)N1C2CC1CN(S(C)(=O)=O)C2
InChIInChI=1S/C35H49N7O6S/c1-23-17-30(34(45)41(23)31(15-9-10-16-36)35(46)42-26-20-27(42)22-40(21-26)49(2,47)48)39-33(44)29(19-25-13-7-4-8-14-25)38-32(43)28(37)18-24-11-5-3-6-12-24/h3-8,11-14,23,26-31H,9-10,15-22,36-37H2,1-2H3,(H,38,43)(H,39,44)
InChIKeyRASNPQRPIZMLBK-UHFFFAOYSA-N
XLogP0.13
TPSA188.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.89
LogP ≤ 50.13
H-Bond Donors ≤ 54
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-(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 with MolForge

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Related Compounds

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
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)-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
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-(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
(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
2-[6-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid
CID 146328225
N-[(2R)-6-amino-1-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146637642
N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 145185953
(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid
CID 169442795
(2R)-N-[(2R)-6-amino-1-[2-(3-methylsulfonylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 137433040

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC(NC(=O)C(Cc2ccccc2)NC(=O)C(N)Cc2ccccc2)C(=O)N1C(CCCCN)C(=O)N1C2CC1CN(S(C)(=O)=O)C2.
What is the InChIKey of 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?
The InChIKey is RASNPQRPIZMLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N7O6S/c1-23-17-30(34(45)41(23)31(15-9-10-16-36)35(46)42-26-20-27(42)22-40(21-26)49(2,47)48)39-33(44)29(19-25-13-7-4-8-14-25)38-32(43)28(37)18-24-11-5-3-6-12-24/h3-8,11-14,23,26-31H,9-10,15-22,36-37H2,1-2H3,(H,38,43)(H,39,44).
What are the key properties of 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?
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 has a molecular weight of 695.89 g/mol, XLogP of 0.13, 15 rotatable bonds, 4 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-(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 is sourced from PubChem (CID 122696520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).