4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane

C53H70N6O11 — CID 170598145

IUPAC4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane
SMILESCCC.CCOc1ccc(CC(NC(=O)CC)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cccc(C)c2)C(=O)NCC(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(C)CC)cc1.O=CO
InChIInChI=1S/C49H60N6O9.C3H8.CH2O2/c1-6-32(5)51-47(61)40(26-33-17-21-37(22-18-33)36-15-10-9-11-16-36)53-44(57)30-50-46(60)39(28-35-14-12-13-31(4)25-35)54-49(63)42(29-45(58)59)55-48(62)41(52-43(56)7-2)27-34-19-23-38(24-20-34)64-8-3;1-3-2;2-1-3/h9-25,32,39-42H,6-8,26-30H2,1-5H3,(H,50,60)(H,51,61)(H,52,56)(H,53,57)(H,54,63)(H,55,62)(H,58,59);3H2,1-2H3;1H,(H,2,3)
InChIKeyDPXYRWHKOJFLPS-UHFFFAOYSA-N
MW967.17 g/mol
LogP5.06
Rot. Bonds24

About 4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane

4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane (PubChem CID 170598145) has the molecular formula C53H70N6O11 and a molecular weight of 967.17 g/mol. Its IUPAC name is 4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane.

Molecular Properties

Compound Name4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane
PubChem CID170598145
Molecular FormulaC53H70N6O11
Molecular Weight967.17 g/mol
Exact Mass966.51
IUPAC Name4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane
SMILESCCC.CCOc1ccc(CC(NC(=O)CC)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cccc(C)c2)C(=O)NCC(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(C)CC)cc1.O=CO
InChIInChI=1S/C49H60N6O9.C3H8.CH2O2/c1-6-32(5)51-47(61)40(26-33-17-21-37(22-18-33)36-15-10-9-11-16-36)53-44(57)30-50-46(60)39(28-35-14-12-13-31(4)25-35)54-49(63)42(29-45(58)59)55-48(62)41(52-43(56)7-2)27-34-19-23-38(24-20-34)64-8-3;1-3-2;2-1-3/h9-25,32,39-42H,6-8,26-30H2,1-5H3,(H,50,60)(H,51,61)(H,52,56)(H,53,57)(H,54,63)(H,55,62)(H,58,59);3H2,1-2H3;1H,(H,2,3)
InChIKeyDPXYRWHKOJFLPS-UHFFFAOYSA-N
XLogP5.06
TPSA258.43 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.17
LogP ≤ 55.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane with MolForge

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Related Compounds

4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid
CID 143947163
N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide
CID 140648381
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
(2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide
CID 71185702
N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanamide
CID 71185493
N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide
CID 71185841
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 71185839
2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene
CID 143947114
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18489926
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-2-(benzylcarbamoylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71186043
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide
CID 71186099
N-[2-oxo-2-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]ethyl]-4-phenylbenzamide;propane
CID 144699304

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane?
The IUPAC name of 4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane (CID 170598145) is 4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane.
What is the SMILES notation for 4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane?
The canonical SMILES for 4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane is CCC.CCOc1ccc(CC(NC(=O)CC)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cccc(C)c2)C(=O)NCC(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(C)CC)cc1.O=CO.
What is the InChIKey of 4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane?
The InChIKey is DPXYRWHKOJFLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N6O9.C3H8.CH2O2/c1-6-32(5)51-47(61)40(26-33-17-21-37(22-18-33)36-15-10-9-11-16-36)53-44(57)30-50-46(60)39(28-35-14-12-13-31(4)25-35)54-49(63)42(29-45(58)59)55-48(62)41(52-43(56)7-2)27-34-19-23-38(24-20-34)64-8-3;1-3-2;2-1-3/h9-25,32,39-42H,6-8,26-30H2,1-5H3,(H,50,60)(H,51,61)(H,52,56)(H,53,57)(H,54,63)(H,55,62)(H,58,59);3H2,1-2H3;1H,(H,2,3).
What are the key properties of 4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane?
4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane has a molecular weight of 967.17 g/mol, XLogP of 5.06, 24 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[2-[[1-(butan-2-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-3-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-4-oxobutanoic acid;formic acid;propane is sourced from PubChem (CID 170598145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).