[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

C29H45IN4O8 — CID 147942510

IUPAC[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
SMILESCC(C)C(CC(=O)CCOCCOCCCC(=O)CI)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCCN)cc1
InChIInChI=1S/C29H45IN4O8/c1-20(2)26(17-24(35)10-14-41-16-15-40-13-4-5-25(36)18-30)28(38)33-21(3)27(37)34-23-8-6-22(7-9-23)19-42-29(39)32-12-11-31/h6-9,20-21,26H,4-5,10-19,31H2,1-3H3,(H,32,39)(H,33,38)(H,34,37)/t21-,26?/m0/s1
InChIKeyIMAKVEXOYVQMMJ-GVNKFJBHSA-N
MW704.60 g/mol
LogP2.75
Rot. Bonds22

About [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

[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 (PubChem CID 147942510) has the molecular formula C29H45IN4O8 and a molecular weight of 704.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID147942510
Molecular FormulaC29H45IN4O8
Molecular Weight704.60 g/mol
Exact Mass704.23
IUPAC Name[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
SMILESCC(C)C(CC(=O)CCOCCOCCCC(=O)CI)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCCN)cc1
InChIInChI=1S/C29H45IN4O8/c1-20(2)26(17-24(35)10-14-41-16-15-40-13-4-5-25(36)18-30)28(38)33-21(3)27(37)34-23-8-6-22(7-9-23)19-42-29(39)32-12-11-31/h6-9,20-21,26H,4-5,10-19,31H2,1-3H3,(H,32,39)(H,33,38)(H,34,37)/t21-,26?/m0/s1
InChIKeyIMAKVEXOYVQMMJ-GVNKFJBHSA-N
XLogP2.75
TPSA175.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.60
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 148521428
[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
[4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate
CID 160917326
(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-nitrophenyl) [4-[[(2S)-2-[[(2S)-4-oxo-6-(3-oxobutoxy)-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl carbonate
CID 159044777
(2S)-6-[2-[2-[2-[2-[2-(5-amino-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methyl-4-oxo-2-propan-2-ylhexanamide
CID 161407462
[4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171658555
[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate
CID 158203203
(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
(2S)-5-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[[methyl-[2-(methylamino)ethyl]amino]oxymethyl]phenyl]pentanamide
CID 118268096
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-[[(2R)-2-[[(2R)-2-[2-(2-aminoethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 155582236

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)C(CC(=O)CCOCCOCCCC(=O)CI)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCCN)cc1.
What is the InChIKey of [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?
The InChIKey is IMAKVEXOYVQMMJ-GVNKFJBHSA-N. The full InChI is InChI=1S/C29H45IN4O8/c1-20(2)26(17-24(35)10-14-41-16-15-40-13-4-5-25(36)18-30)28(38)33-21(3)27(37)34-23-8-6-22(7-9-23)19-42-29(39)32-12-11-31/h6-9,20-21,26H,4-5,10-19,31H2,1-3H3,(H,32,39)(H,33,38)(H,34,37)/t21-,26?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 704.60 g/mol, XLogP of 2.75, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 147942510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).