4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide

C48H68N6O6 — CID 22979372

IUPAC4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide
SMILESCCCCCC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)NC(C)C
InChIInChI=1S/C48H68N6O6/c1-8-9-13-26-43(55)38(29-35-20-14-10-15-21-35)50-44(56)39(27-32(2)3)51-46(58)41(30-36-22-16-11-17-23-36)53-45(57)40(28-33(4)5)52-47(59)42(54-48(60)49-34(6)7)31-37-24-18-12-19-25-37/h10-12,14-25,32-34,38-42H,8-9,13,26-31H2,1-7H3,(H,50,56)(H,51,58)(H,52,59)(H,53,57)(H2,49,54,60)
InChIKeyBDGINCYGQQYZPY-UHFFFAOYSA-N
MW825.11 g/mol
LogP5.97
Rot. Bonds25

About 4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide

4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide (PubChem CID 22979372) has the molecular formula C48H68N6O6 and a molecular weight of 825.11 g/mol. Its IUPAC name is 4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide.

Molecular Properties

Compound Name4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide
PubChem CID22979372
Molecular FormulaC48H68N6O6
Molecular Weight825.11 g/mol
Exact Mass824.52
IUPAC Name4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide
SMILESCCCCCC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)NC(C)C
InChIInChI=1S/C48H68N6O6/c1-8-9-13-26-43(55)38(29-35-20-14-10-15-21-35)50-44(56)39(27-32(2)3)51-46(58)41(30-36-22-16-11-17-23-36)53-45(57)40(28-33(4)5)52-47(59)42(54-48(60)49-34(6)7)31-37-24-18-12-19-25-37/h10-12,14-25,32-34,38-42H,8-9,13,26-31H2,1-7H3,(H,50,56)(H,51,58)(H,52,59)(H,53,57)(H2,49,54,60)
InChIKeyBDGINCYGQQYZPY-UHFFFAOYSA-N
XLogP5.97
TPSA174.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.11
LogP ≤ 55.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 10577155
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
(2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 102330804
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 101146922
(2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid
CID 54366520
ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 68817854
(2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 102330813
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10168344
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide?
The IUPAC name of 4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide (CID 22979372) is 4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide.
What is the SMILES notation for 4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide?
The canonical SMILES for 4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide is CCCCCC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)NC(C)C.
What is the InChIKey of 4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide?
The InChIKey is BDGINCYGQQYZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N6O6/c1-8-9-13-26-43(55)38(29-35-20-14-10-15-21-35)50-44(56)39(27-32(2)3)51-46(58)41(30-36-22-16-11-17-23-36)53-45(57)40(28-33(4)5)52-47(59)42(54-48(60)49-34(6)7)31-37-24-18-12-19-25-37/h10-12,14-25,32-34,38-42H,8-9,13,26-31H2,1-7H3,(H,50,56)(H,51,58)(H,52,59)(H,53,57)(H2,49,54,60).
What are the key properties of 4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide?
4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide has a molecular weight of 825.11 g/mol, XLogP of 5.97, 25 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide is sourced from PubChem (CID 22979372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).