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

C37H53N7O4 — CID 122696516

IUPAC2-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
SMILESCCN1CC2CC(C1)N2C(=O)C(CCCCN)N1C(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(C)(N)Cc2ccccc2)CC1C
InChIInChI=1S/C37H53N7O4/c1-4-42-23-28-21-29(24-42)44(28)35(47)32(17-11-12-18-38)43-25(2)19-31(34(43)46)40-33(45)30(20-26-13-7-5-8-14-26)41-36(48)37(3,39)22-27-15-9-6-10-16-27/h5-10,13-16,25,28-32H,4,11-12,17-24,38-39H2,1-3H3,(H,40,45)(H,41,48)
InChIKeyPPMRLPBANYFWQB-UHFFFAOYSA-N
MW659.88 g/mol
LogP1.58
Rot. Bonds15

About 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

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 (PubChem CID 122696516) has the molecular formula C37H53N7O4 and a molecular weight of 659.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID122696516
Molecular FormulaC37H53N7O4
Molecular Weight659.88 g/mol
Exact Mass659.42
IUPAC Name2-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
SMILESCCN1CC2CC(C1)N2C(=O)C(CCCCN)N1C(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(C)(N)Cc2ccccc2)CC1C
InChIInChI=1S/C37H53N7O4/c1-4-42-23-28-21-29(24-42)44(28)35(47)32(17-11-12-18-38)43-25(2)19-31(34(43)46)40-33(45)30(20-26-13-7-5-8-14-26)41-36(48)37(3,39)22-27-15-9-6-10-16-27/h5-10,13-16,25,28-32H,4,11-12,17-24,38-39H2,1-3H3,(H,40,45)(H,41,48)
InChIKeyPPMRLPBANYFWQB-UHFFFAOYSA-N
XLogP1.58
TPSA154.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.88
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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-[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-[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
(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide
CID 167077339
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
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
(2S)-2-[[2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]acetyl]amino]-N-[(3S)-5-methyl-2-oxo-1-[(2S)-3-oxo-1-phenylbutan-2-yl]pyrrolidin-3-yl]-4-phenylbutanamide
CID 90049444
(2R)-2-amino-N-[(3R)-1,5-dimethyl-2-oxopyrrolidin-3-yl]-3-phenylpropanamide
CID 139404976
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
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
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxothietan-3-yl]amino]-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 56602499
(2S)-2-acetamido-N-[(3S)-1-(methylamino)-2-oxoazetidin-3-yl]-3-phenylpropanamide
CID 10968718

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CC2CC(C1)N2C(=O)C(CCCCN)N1C(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(C)(N)Cc2ccccc2)CC1C.
What is the InChIKey of 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?
The InChIKey is PPMRLPBANYFWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N7O4/c1-4-42-23-28-21-29(24-42)44(28)35(47)32(17-11-12-18-38)43-25(2)19-31(34(43)46)40-33(45)30(20-26-13-7-5-8-14-26)41-36(48)37(3,39)22-27-15-9-6-10-16-27/h5-10,13-16,25,28-32H,4,11-12,17-24,38-39H2,1-3H3,(H,40,45)(H,41,48).
What are the key properties of 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?
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 has a molecular weight of 659.88 g/mol, XLogP of 1.58, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122696516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).