[4-[[(E,2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]hex-3-enoyl]amino]phenyl]methyl N-iodocarbamate

C26H39IN6O6 — CID 167299883

IUPAC[4-[[(E,2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]hex-3-enoyl]amino]phenyl]methyl N-iodocarbamate
SMILESCC(C)CCC(=O)N[C@H](C(=O)N[C@@H](/C=C/CCNC(N)=O)C(=O)Nc1ccc(COC(=O)NI)cc1)C(C)C
InChIInChI=1S/C26H39IN6O6/c1-16(2)8-13-21(34)32-22(17(3)4)24(36)31-20(7-5-6-14-29-25(28)37)23(35)30-19-11-9-18(10-12-19)15-39-26(38)33-27/h5,7,9-12,16-17,20,22H,6,8,13-15H2,1-4H3,(H,30,35)(H,31,36)(H,32,34)(H,33,38)(H3,28,29,37)/b7-5+/t20-,22-/m0/s1
InChIKeyBQYOGCZCJUURQL-HKRUVYOCSA-N
MW658.54 g/mol
LogP2.88
Rot. Bonds15

About [4-[[(E,2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]hex-3-enoyl]amino]phenyl]methyl N-iodocarbamate

[4-[[(E,2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]hex-3-enoyl]amino]phenyl]methyl N-iodocarbamate (PubChem CID 167299883) has the molecular formula C26H39IN6O6 and a molecular weight of 658.54 g/mol. Its IUPAC name is [4-[[(E,2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]hex-3-enoyl]amino]phenyl]methyl N-iodocarbamate.

Molecular Properties

Compound Name[4-[[(E,2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]hex-3-enoyl]amino]phenyl]methyl N-iodocarbamate
PubChem CID167299883
Molecular FormulaC26H39IN6O6
Molecular Weight658.54 g/mol
Exact Mass658.20
IUPAC Name[4-[[(E,2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]hex-3-enoyl]amino]phenyl]methyl N-iodocarbamate
SMILESCC(C)CCC(=O)N[C@H](C(=O)N[C@@H](/C=C/CCNC(N)=O)C(=O)Nc1ccc(COC(=O)NI)cc1)C(C)C
InChIInChI=1S/C26H39IN6O6/c1-16(2)8-13-21(34)32-22(17(3)4)24(36)31-20(7-5-6-14-29-25(28)37)23(35)30-19-11-9-18(10-12-19)15-39-26(38)33-27/h5,7,9-12,16-17,20,22H,6,8,13-15H2,1-4H3,(H,30,35)(H,31,36)(H,32,34)(H,33,38)(H3,28,29,37)/b7-5+/t20-,22-/m0/s1
InChIKeyBQYOGCZCJUURQL-HKRUVYOCSA-N
XLogP2.88
TPSA180.75 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.54
LogP ≤ 52.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 155054424
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
(E)-6-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hex-3-enamide
CID 139540968
CID 174100537
CID 174100537
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 139538229
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)-5-(carbamoylamino)-2-[[(2R)-2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 129177817
[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126713811
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(methylamino)ethyl]carbamate
CID 126701216
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate
CID 158907130
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
benzyl 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 166868770

Frequently Asked Questions

What is the IUPAC name of [4-[[(E,2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]hex-3-enoyl]amino]phenyl]methyl N-iodocarbamate?
The IUPAC name of [4-[[(E,2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]hex-3-enoyl]amino]phenyl]methyl N-iodocarbamate (CID 167299883) is [4-[[(E,2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]hex-3-enoyl]amino]phenyl]methyl N-iodocarbamate.
What is the SMILES notation for [4-[[(E,2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]hex-3-enoyl]amino]phenyl]methyl N-iodocarbamate?
The canonical SMILES for [4-[[(E,2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]hex-3-enoyl]amino]phenyl]methyl N-iodocarbamate is CC(C)CCC(=O)N[C@H](C(=O)N[C@@H](/C=C/CCNC(N)=O)C(=O)Nc1ccc(COC(=O)NI)cc1)C(C)C.
What is the InChIKey of [4-[[(E,2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]hex-3-enoyl]amino]phenyl]methyl N-iodocarbamate?
The InChIKey is BQYOGCZCJUURQL-HKRUVYOCSA-N. The full InChI is InChI=1S/C26H39IN6O6/c1-16(2)8-13-21(34)32-22(17(3)4)24(36)31-20(7-5-6-14-29-25(28)37)23(35)30-19-11-9-18(10-12-19)15-39-26(38)33-27/h5,7,9-12,16-17,20,22H,6,8,13-15H2,1-4H3,(H,30,35)(H,31,36)(H,32,34)(H,33,38)(H3,28,29,37)/b7-5+/t20-,22-/m0/s1.
What are the key properties of [4-[[(E,2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]hex-3-enoyl]amino]phenyl]methyl N-iodocarbamate?
[4-[[(E,2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]hex-3-enoyl]amino]phenyl]methyl N-iodocarbamate has a molecular weight of 658.54 g/mol, XLogP of 2.88, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(E,2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-(4-methylpentanoylamino)butanoyl]amino]hex-3-enoyl]amino]phenyl]methyl N-iodocarbamate is sourced from PubChem (CID 167299883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).