2-[6-[6-amino-2-[[5-[(2-amino-2-methyl-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid

C39H56N6O6 — CID 161351687

IUPAC2-[6-[6-amino-2-[[5-[(2-amino-2-methyl-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid
SMILESCC(C)CC(CC(=O)C(Cc1ccccc1)NC(=O)C(C)(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1C2CC1CN(CC(=O)O)C2
InChIInChI=1S/C39H56N6O6/c1-26(2)18-29(36(49)42-32(16-10-11-17-40)37(50)45-30-21-31(45)24-44(23-30)25-35(47)48)20-34(46)33(19-27-12-6-4-7-13-27)43-38(51)39(3,41)22-28-14-8-5-9-15-28/h4-9,12-15,26,29-33H,10-11,16-25,40-41H2,1-3H3,(H,42,49)(H,43,51)(H,47,48)
InChIKeyVNZWKBMQSOWRRA-UHFFFAOYSA-N
MW704.91 g/mol
LogP2.28
Rot. Bonds20

About 2-[6-[6-amino-2-[[5-[(2-amino-2-methyl-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid

2-[6-[6-amino-2-[[5-[(2-amino-2-methyl-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid (PubChem CID 161351687) has the molecular formula C39H56N6O6 and a molecular weight of 704.91 g/mol. Its IUPAC name is 2-[6-[6-amino-2-[[5-[(2-amino-2-methyl-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[6-amino-2-[[5-[(2-amino-2-methyl-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid
PubChem CID161351687
Molecular FormulaC39H56N6O6
Molecular Weight704.91 g/mol
Exact Mass704.43
IUPAC Name2-[6-[6-amino-2-[[5-[(2-amino-2-methyl-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid
SMILESCC(C)CC(CC(=O)C(Cc1ccccc1)NC(=O)C(C)(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1C2CC1CN(CC(=O)O)C2
InChIInChI=1S/C39H56N6O6/c1-26(2)18-29(36(49)42-32(16-10-11-17-40)37(50)45-30-21-31(45)24-44(23-30)25-35(47)48)20-34(46)33(19-27-12-6-4-7-13-27)43-38(51)39(3,41)22-28-14-8-5-9-15-28/h4-9,12-15,26,29-33H,10-11,16-25,40-41H2,1-3H3,(H,42,49)(H,43,51)(H,47,48)
InChIKeyVNZWKBMQSOWRRA-UHFFFAOYSA-N
XLogP2.28
TPSA188.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.91
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[6-[6-amino-2-[[5-[(2-amino-2-methyl-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid with MolForge

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Related Compounds

N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide
CID 157273892
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-(5-benzyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide
CID 160801902
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
N-[6-amino-1-[2-(2-hydroxyethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide
CID 160905155
[1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidin-3-yl]boronic acid
CID 159021566
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
[3-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3-azabicyclo[3.1.0]hexan-1-yl]boronic acid
CID 159613706
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
(2S,5R)-N-[(2R)-6-amino-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)hexan-2-yl]-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide
CID 161218339
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(cyclopropylcarbamoylamino)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 158188350
4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid
CID 58413662

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-amino-2-[[5-[(2-amino-2-methyl-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid?
The IUPAC name of 2-[6-[6-amino-2-[[5-[(2-amino-2-methyl-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid (CID 161351687) is 2-[6-[6-amino-2-[[5-[(2-amino-2-methyl-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[6-amino-2-[[5-[(2-amino-2-methyl-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid?
The canonical SMILES for 2-[6-[6-amino-2-[[5-[(2-amino-2-methyl-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid is CC(C)CC(CC(=O)C(Cc1ccccc1)NC(=O)C(C)(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1C2CC1CN(CC(=O)O)C2.
What is the InChIKey of 2-[6-[6-amino-2-[[5-[(2-amino-2-methyl-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid?
The InChIKey is VNZWKBMQSOWRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N6O6/c1-26(2)18-29(36(49)42-32(16-10-11-17-40)37(50)45-30-21-31(45)24-44(23-30)25-35(47)48)20-34(46)33(19-27-12-6-4-7-13-27)43-38(51)39(3,41)22-28-14-8-5-9-15-28/h4-9,12-15,26,29-33H,10-11,16-25,40-41H2,1-3H3,(H,42,49)(H,43,51)(H,47,48).
What are the key properties of 2-[6-[6-amino-2-[[5-[(2-amino-2-methyl-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid?
2-[6-[6-amino-2-[[5-[(2-amino-2-methyl-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid has a molecular weight of 704.91 g/mol, XLogP of 2.28, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-amino-2-[[5-[(2-amino-2-methyl-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid is sourced from PubChem (CID 161351687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).