4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride

C22H33ClIN3O6 — CID 174055126

IUPAC4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
SMILESCOC(=O)C(CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)C(N)CCC(=O)O.Cl
InChIInChI=1S/C22H32IN3O6.ClH/c1-32-22(31)18(26-21(30)17(24)12-13-20(28)29)6-2-3-14-25-19(27)7-4-5-15-8-10-16(23)11-9-15;/h8-11,17-18H,2-7,12-14,24H2,1H3,(H,25,27)(H,26,30)(H,28,29);1H
InChIKeySSUJNDZNJCCKHR-UHFFFAOYSA-N
MW597.88 g/mol
LogP2.17
Rot. Bonds15

About 4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride

4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride (PubChem CID 174055126) has the molecular formula C22H33ClIN3O6 and a molecular weight of 597.88 g/mol. Its IUPAC name is 4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride.

Molecular Properties

Compound Name4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
PubChem CID174055126
Molecular FormulaC22H33ClIN3O6
Molecular Weight597.88 g/mol
Exact Mass597.11
IUPAC Name4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
SMILESCOC(=O)C(CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)C(N)CCC(=O)O.Cl
InChIInChI=1S/C22H32IN3O6.ClH/c1-32-22(31)18(26-21(30)17(24)12-13-20(28)29)6-2-3-14-25-19(27)7-4-5-15-8-10-16(23)11-9-15;/h8-11,17-18H,2-7,12-14,24H2,1H3,(H,25,27)(H,26,30)(H,28,29);1H
InChIKeySSUJNDZNJCCKHR-UHFFFAOYSA-N
XLogP2.17
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.88
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 139557098
6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
CID 177080541
methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 175318185
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
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 (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)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
tert-butyl 2-[[2-amino-6-(tert-butylamino)hexanoyl]amino]-6-[4-[4-(2-methylpropyl)phenyl]butanoylamino]hexanoate;ethane;formic acid
CID 176691701
2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167106826
5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid
CID 171064970
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
(2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
CID 166632398

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride?
The IUPAC name of 4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride (CID 174055126) is 4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride.
What is the SMILES notation for 4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride?
The canonical SMILES for 4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride is COC(=O)C(CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)C(N)CCC(=O)O.Cl.
What is the InChIKey of 4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride?
The InChIKey is SSUJNDZNJCCKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32IN3O6.ClH/c1-32-22(31)18(26-21(30)17(24)12-13-20(28)29)6-2-3-14-25-19(27)7-4-5-15-8-10-16(23)11-9-15;/h8-11,17-18H,2-7,12-14,24H2,1H3,(H,25,27)(H,26,30)(H,28,29);1H.
What are the key properties of 4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride?
4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride has a molecular weight of 597.88 g/mol, XLogP of 2.17, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride is sourced from PubChem (CID 174055126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).