methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

C29H38IN3O5 — CID 89339322

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CCI
InChIInChI=1S/C29H38IN3O5/c1-20(2)18-24(28(36)33-25(29(37)38-3)19-22-12-8-5-9-13-22)32-27(35)23(31-26(34)16-17-30)15-14-21-10-6-4-7-11-21/h4-13,20,23-25H,14-19H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)/t23-,24-,25-/m0/s1
InChIKeyHLJVLYPUPKOHFG-SDHOMARFSA-N
MW635.54 g/mol
LogP3.36
Rot. Bonds15

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 89339322) has the molecular formula C29H38IN3O5 and a molecular weight of 635.54 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
PubChem CID89339322
Molecular FormulaC29H38IN3O5
Molecular Weight635.54 g/mol
Exact Mass635.19
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CCI
InChIInChI=1S/C29H38IN3O5/c1-20(2)18-24(28(36)33-25(29(37)38-3)19-22-12-8-5-9-13-22)32-27(35)23(31-26(34)16-17-30)15-14-21-10-6-4-7-11-21/h4-13,20,23-25H,14-19H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)/t23-,24-,25-/m0/s1
InChIKeyHLJVLYPUPKOHFG-SDHOMARFSA-N
XLogP3.36
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.54
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 67478486
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
methyl (2S)-2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 101225931
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10416675
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
(2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 102330813
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 11764995
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 135028546
methyl 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 3767651
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 89339322) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CCI.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The InChIKey is HLJVLYPUPKOHFG-SDHOMARFSA-N. The full InChI is InChI=1S/C29H38IN3O5/c1-20(2)18-24(28(36)33-25(29(37)38-3)19-22-12-8-5-9-13-22)32-27(35)23(31-26(34)16-17-30)15-14-21-10-6-4-7-11-21/h4-13,20,23-25H,14-19H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)/t23-,24-,25-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 635.54 g/mol, XLogP of 3.36, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 89339322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).