(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hexanamide

C42H56N6O6 — CID 50994380

IUPAC(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hexanamide
SMILESCCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIInChI=1S/C42H56N6O6/c1-5-7-18-36(46-40(52)35(43)26-34-28(3)23-33(49)24-29(34)4)41(53)44-27-38(50)45-37(25-30-14-10-8-11-15-30)42(54)47-21-19-32(20-22-47)48(39(51)6-2)31-16-12-9-13-17-31/h8-17,23-24,32,35-37,49H,5-7,18-22,25-27,43H2,1-4H3,(H,44,53)(H,45,50)(H,46,52)/t35-,36+,37-/m0/s1
InChIKeyQVBNXGNXRIPRPX-QOEXFKEZSA-N
MW740.95 g/mol
LogP3.83
Rot. Bonds17

About (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hexanamide

(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hexanamide (PubChem CID 50994380) has the molecular formula C42H56N6O6 and a molecular weight of 740.95 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hexanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hexanamide
PubChem CID50994380
Molecular FormulaC42H56N6O6
Molecular Weight740.95 g/mol
Exact Mass740.43
IUPAC Name(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hexanamide
SMILESCCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIInChI=1S/C42H56N6O6/c1-5-7-18-36(46-40(52)35(43)26-34-28(3)23-33(49)24-29(34)4)41(53)44-27-38(50)45-37(25-30-14-10-8-11-15-30)42(54)47-21-19-32(20-22-47)48(39(51)6-2)31-16-12-9-13-17-31/h8-17,23-24,32,35-37,49H,5-7,18-22,25-27,43H2,1-4H3,(H,44,53)(H,45,50)(H,46,52)/t35-,36+,37-/m0/s1
InChIKeyQVBNXGNXRIPRPX-QOEXFKEZSA-N
XLogP3.83
TPSA174.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.95
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hexanamide?
The IUPAC name of (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hexanamide (CID 50994380) is (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hexanamide.
What is the SMILES notation for (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hexanamide?
The canonical SMILES for (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hexanamide is CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hexanamide?
The InChIKey is QVBNXGNXRIPRPX-QOEXFKEZSA-N. The full InChI is InChI=1S/C42H56N6O6/c1-5-7-18-36(46-40(52)35(43)26-34-28(3)23-33(49)24-29(34)4)41(53)44-27-38(50)45-37(25-30-14-10-8-11-15-30)42(54)47-21-19-32(20-22-47)48(39(51)6-2)31-16-12-9-13-17-31/h8-17,23-24,32,35-37,49H,5-7,18-22,25-27,43H2,1-4H3,(H,44,53)(H,45,50)(H,46,52)/t35-,36+,37-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hexanamide?
(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hexanamide has a molecular weight of 740.95 g/mol, XLogP of 3.83, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]hexanamide is sourced from PubChem (CID 50994380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).