methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate

C41H54N4O8 — CID 70056230

IUPACmethyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate
SMILESCCCCCC(=O)N[C@@](Cc1ccccc1-c1ccccc1)(C(=O)NC(C(=O)OC)C(C)C)C(CO)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C41H54N4O8/c1-6-7-10-23-35(47)45-41(39(50)44-36(28(2)3)38(49)52-5,24-32-21-15-16-22-34(32)31-19-13-9-14-20-31)33(26-46)25-42-37(48)29(4)43-40(51)53-27-30-17-11-8-12-18-30/h8-9,11-22,28-29,33,36,46H,6-7,10,23-27H2,1-5H3,(H,42,48)(H,43,51)(H,44,50)(H,45,47)/t29-,33?,36?,41+/m0/s1
InChIKeyWWHLHXCMWUTLOW-WBTQBRGVSA-N
MW730.90 g/mol
LogP4.68
Rot. Bonds20

About methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate

methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate (PubChem CID 70056230) has the molecular formula C41H54N4O8 and a molecular weight of 730.90 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate
PubChem CID70056230
Molecular FormulaC41H54N4O8
Molecular Weight730.90 g/mol
Exact Mass730.39
IUPAC Namemethyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate
SMILESCCCCCC(=O)N[C@@](Cc1ccccc1-c1ccccc1)(C(=O)NC(C(=O)OC)C(C)C)C(CO)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C41H54N4O8/c1-6-7-10-23-35(47)45-41(39(50)44-36(28(2)3)38(49)52-5,24-32-21-15-16-22-34(32)31-19-13-9-14-20-31)33(26-46)25-42-37(48)29(4)43-40(51)53-27-30-17-11-8-12-18-30/h8-9,11-22,28-29,33,36,46H,6-7,10,23-27H2,1-5H3,(H,42,48)(H,43,51)(H,44,50)(H,45,47)/t29-,33?,36?,41+/m0/s1
InChIKeyWWHLHXCMWUTLOW-WBTQBRGVSA-N
XLogP4.68
TPSA172.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.90
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate
CID 70057598
2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid
CID 67480768
methyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate
CID 70054448
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 12968114
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
methyl (2S)-2-[[2-[[4-hydroxy-2-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 21146691
benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate
CID 57085302

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate (CID 70056230) is methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate is CCCCCC(=O)N[C@@](Cc1ccccc1-c1ccccc1)(C(=O)NC(C(=O)OC)C(C)C)C(CO)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate?
The InChIKey is WWHLHXCMWUTLOW-WBTQBRGVSA-N. The full InChI is InChI=1S/C41H54N4O8/c1-6-7-10-23-35(47)45-41(39(50)44-36(28(2)3)38(49)52-5,24-32-21-15-16-22-34(32)31-19-13-9-14-20-31)33(26-46)25-42-37(48)29(4)43-40(51)53-27-30-17-11-8-12-18-30/h8-9,11-22,28-29,33,36,46H,6-7,10,23-27H2,1-5H3,(H,42,48)(H,43,51)(H,44,50)(H,45,47)/t29-,33?,36?,41+/m0/s1.
What are the key properties of methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate?
methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate has a molecular weight of 730.90 g/mol, XLogP of 4.68, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 70056230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).