methyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate

C35H50N4O8 — CID 70054448

IUPACmethyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(NC(=O)CCCCCCc1ccccc1)C(CO)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C35H50N4O8/c1-24(2)30(34(44)46-4)39-33(43)31(38-29(41)20-14-6-5-9-15-26-16-10-7-11-17-26)28(22-40)21-36-32(42)25(3)37-35(45)47-23-27-18-12-8-13-19-27/h7-8,10-13,16-19,24-25,28,30-31,40H,5-6,9,14-15,20-23H2,1-4H3,(H,36,42)(H,37,45)(H,38,41)(H,39,43)/t25-,28?,30?,31?/m0/s1
InChIKeyPCRAQQQWISEAJD-DDBRYOJQSA-N
MW654.81 g/mol
LogP3.02
Rot. Bonds20

About methyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate

methyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate (PubChem CID 70054448) has the molecular formula C35H50N4O8 and a molecular weight of 654.81 g/mol. Its IUPAC name is methyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate
PubChem CID70054448
Molecular FormulaC35H50N4O8
Molecular Weight654.81 g/mol
Exact Mass654.36
IUPAC Namemethyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(NC(=O)CCCCCCc1ccccc1)C(CO)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C35H50N4O8/c1-24(2)30(34(44)46-4)39-33(43)31(38-29(41)20-14-6-5-9-15-26-16-10-7-11-17-26)28(22-40)21-36-32(42)25(3)37-35(45)47-23-27-18-12-8-13-19-27/h7-8,10-13,16-19,24-25,28,30-31,40H,5-6,9,14-15,20-23H2,1-4H3,(H,36,42)(H,37,45)(H,38,41)(H,39,43)/t25-,28?,30?,31?/m0/s1
InChIKeyPCRAQQQWISEAJD-DDBRYOJQSA-N
XLogP3.02
TPSA172.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.81
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate
CID 54153330
methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate
CID 70056230
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid
CID 46930349
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
methyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 57136925
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
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
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
benzyl N-[(2S)-1-(methoxymethylamino)-1-oxopropan-2-yl]carbamate
CID 14333276
benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 12968114
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate (CID 70054448) is methyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)C(NC(=O)CCCCCCc1ccccc1)C(CO)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of methyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate?
The InChIKey is PCRAQQQWISEAJD-DDBRYOJQSA-N. The full InChI is InChI=1S/C35H50N4O8/c1-24(2)30(34(44)46-4)39-33(43)31(38-29(41)20-14-6-5-9-15-26-16-10-7-11-17-26)28(22-40)21-36-32(42)25(3)37-35(45)47-23-27-18-12-8-13-19-27/h7-8,10-13,16-19,24-25,28,30-31,40H,5-6,9,14-15,20-23H2,1-4H3,(H,36,42)(H,37,45)(H,38,41)(H,39,43)/t25-,28?,30?,31?/m0/s1.
What are the key properties of methyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate?
methyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate has a molecular weight of 654.81 g/mol, XLogP of 3.02, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 70054448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).