[4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate

C21H31IN4O5 — CID 148521428

IUPAC[4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
SMILESCC(C)C(CC(=O)CI)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCCN)cc1
InChIInChI=1S/C21H31IN4O5/c1-13(2)18(10-17(27)11-22)20(29)25-14(3)19(28)26-16-6-4-15(5-7-16)12-31-21(30)24-9-8-23/h4-7,13-14,18H,8-12,23H2,1-3H3,(H,24,30)(H,25,29)(H,26,28)/t14-,18?/m0/s1
InChIKeyMOMGUGCXXPXYNI-PIVQAISJSA-N
MW546.41 g/mol
LogP1.98
Rot. Bonds12

About [4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate

[4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate (PubChem CID 148521428) has the molecular formula C21H31IN4O5 and a molecular weight of 546.41 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
PubChem CID148521428
Molecular FormulaC21H31IN4O5
Molecular Weight546.41 g/mol
Exact Mass546.13
IUPAC Name[4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
SMILESCC(C)C(CC(=O)CI)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCCN)cc1
InChIInChI=1S/C21H31IN4O5/c1-13(2)18(10-17(27)11-22)20(29)25-14(3)19(28)26-16-6-4-15(5-7-16)12-31-21(30)24-9-8-23/h4-7,13-14,18H,8-12,23H2,1-3H3,(H,24,30)(H,25,29)(H,26,28)/t14-,18?/m0/s1
InChIKeyMOMGUGCXXPXYNI-PIVQAISJSA-N
XLogP1.98
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.41
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2S)-2-[[(2S)-6-[2-(5-iodo-4-oxopentoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 147942510
[4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 157398042
(5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid
CID 161200256
[4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate
CID 160917326
[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 126513673
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(prop-2-ynylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 130361296
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171770835
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 154959057
5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
CID 131981669
[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium
CID 148743505
[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate
CID 178169223
(8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid
CID 160734911

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate (CID 148521428) is [4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate is CC(C)C(CC(=O)CI)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCCN)cc1.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate?
The InChIKey is MOMGUGCXXPXYNI-PIVQAISJSA-N. The full InChI is InChI=1S/C21H31IN4O5/c1-13(2)18(10-17(27)11-22)20(29)25-14(3)19(28)26-16-6-4-15(5-7-16)12-31-21(30)24-9-8-23/h4-7,13-14,18H,8-12,23H2,1-3H3,(H,24,30)(H,25,29)(H,26,28)/t14-,18?/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate?
[4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate has a molecular weight of 546.41 g/mol, XLogP of 1.98, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate is sourced from PubChem (CID 148521428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).