methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate

C26H40IN3O6 — CID 139557098

IUPACmethyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)[C@@H](N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C26H40IN3O6/c1-26(2,3)36-23(32)16-15-20(28)24(33)30-21(25(34)35-4)9-5-6-17-29-22(31)10-7-8-18-11-13-19(27)14-12-18/h11-14,20-21H,5-10,15-17,28H2,1-4H3,(H,29,31)(H,30,33)/t20-,21-/m0/s1
InChIKeyFSITXDYFKIQERB-SFTDATJTSA-N
MW617.53 g/mol
LogP3.01
Rot. Bonds15

About methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate

methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate (PubChem CID 139557098) has the molecular formula C26H40IN3O6 and a molecular weight of 617.53 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate
PubChem CID139557098
Molecular FormulaC26H40IN3O6
Molecular Weight617.53 g/mol
Exact Mass617.20
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)[C@@H](N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C26H40IN3O6/c1-26(2,3)36-23(32)16-15-20(28)24(33)30-21(25(34)35-4)9-5-6-17-29-22(31)10-7-8-18-11-13-19(27)14-12-18/h11-14,20-21H,5-10,15-17,28H2,1-4H3,(H,29,31)(H,30,33)/t20-,21-/m0/s1
InChIKeyFSITXDYFKIQERB-SFTDATJTSA-N
XLogP3.01
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.53
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate with MolForge

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Related Compounds

4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 174055126
methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(2-trimethylsilylethoxycarbonylamino)pentanoyl]amino]hexanoate
CID 150162166
methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate
CID 167078013
methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170538910
6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 170325268
tert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid
CID 176691701
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate
CID 140828337
methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 175318185
tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 166081975
tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
CID 177072985
6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
CID 177080541
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate (CID 139557098) is methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate is COC(=O)[C@H](CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)[C@@H](N)CCC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate?
The InChIKey is FSITXDYFKIQERB-SFTDATJTSA-N. The full InChI is InChI=1S/C26H40IN3O6/c1-26(2,3)36-23(32)16-15-20(28)24(33)30-21(25(34)35-4)9-5-6-17-29-22(31)10-7-8-18-11-13-19(27)14-12-18/h11-14,20-21H,5-10,15-17,28H2,1-4H3,(H,29,31)(H,30,33)/t20-,21-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate?
methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate has a molecular weight of 617.53 g/mol, XLogP of 3.01, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate is sourced from PubChem (CID 139557098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).