N-[4-amino-1-[[(1S)-1-hydroxyethyl]amino]-4-methyl-2-oxopentan-3-yl]-4-(4-iodo-4-methylpent-2-ynoxy)benzamide

C21H30IN3O4 — CID 143958992

IUPACN-[4-amino-1-[[(1S)-1-hydroxyethyl]amino]-4-methyl-2-oxopentan-3-yl]-4-(4-iodo-4-methylpent-2-ynoxy)benzamide
SMILESC[C@H](O)NCC(=O)C(NC(=O)c1ccc(OCC#CC(C)(C)I)cc1)C(C)(C)N
InChIInChI=1S/C21H30IN3O4/c1-14(26)24-13-17(27)18(21(4,5)23)25-19(28)15-7-9-16(10-8-15)29-12-6-11-20(2,3)22/h7-10,14,18,24,26H,12-13,23H2,1-5H3,(H,25,28)/t14-,18?/m0/s1
InChIKeyGIJCJALSVLBMNU-PIVQAISJSA-N
MW515.39 g/mol
LogP1.62
Rot. Bonds9

About N-[4-amino-1-[[(1S)-1-hydroxyethyl]amino]-4-methyl-2-oxopentan-3-yl]-4-(4-iodo-4-methylpent-2-ynoxy)benzamide

N-[4-amino-1-[[(1S)-1-hydroxyethyl]amino]-4-methyl-2-oxopentan-3-yl]-4-(4-iodo-4-methylpent-2-ynoxy)benzamide (PubChem CID 143958992) has the molecular formula C21H30IN3O4 and a molecular weight of 515.39 g/mol. Its IUPAC name is N-[4-amino-1-[[(1S)-1-hydroxyethyl]amino]-4-methyl-2-oxopentan-3-yl]-4-(4-iodo-4-methylpent-2-ynoxy)benzamide.

Molecular Properties

Compound NameN-[4-amino-1-[[(1S)-1-hydroxyethyl]amino]-4-methyl-2-oxopentan-3-yl]-4-(4-iodo-4-methylpent-2-ynoxy)benzamide
PubChem CID143958992
Molecular FormulaC21H30IN3O4
Molecular Weight515.39 g/mol
Exact Mass515.13
IUPAC NameN-[4-amino-1-[[(1S)-1-hydroxyethyl]amino]-4-methyl-2-oxopentan-3-yl]-4-(4-iodo-4-methylpent-2-ynoxy)benzamide
SMILESC[C@H](O)NCC(=O)C(NC(=O)c1ccc(OCC#CC(C)(C)I)cc1)C(C)(C)N
InChIInChI=1S/C21H30IN3O4/c1-14(26)24-13-17(27)18(21(4,5)23)25-19(28)15-7-9-16(10-8-15)29-12-6-11-20(2,3)22/h7-10,14,18,24,26H,12-13,23H2,1-5H3,(H,25,28)/t14-,18?/m0/s1
InChIKeyGIJCJALSVLBMNU-PIVQAISJSA-N
XLogP1.62
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.39
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate
CID 91172044
4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59323933
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide
CID 91384661
methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 118177902
methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate
CID 59323961
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-methoxybut-2-enoxy]benzamide
CID 89072047
methyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate
CID 175053137
ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate
CID 114189747
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide
CID 91509135
N-(4-hydroxy-2,2-dimethylpentyl)-4-prop-2-ynoxybenzamide
CID 111479961
methyl 3-amino-2-benzamido-3-methylbutanoate
CID 123291153
ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
CID 95635789

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-[[(1S)-1-hydroxyethyl]amino]-4-methyl-2-oxopentan-3-yl]-4-(4-iodo-4-methylpent-2-ynoxy)benzamide?
The IUPAC name of N-[4-amino-1-[[(1S)-1-hydroxyethyl]amino]-4-methyl-2-oxopentan-3-yl]-4-(4-iodo-4-methylpent-2-ynoxy)benzamide (CID 143958992) is N-[4-amino-1-[[(1S)-1-hydroxyethyl]amino]-4-methyl-2-oxopentan-3-yl]-4-(4-iodo-4-methylpent-2-ynoxy)benzamide.
What is the SMILES notation for N-[4-amino-1-[[(1S)-1-hydroxyethyl]amino]-4-methyl-2-oxopentan-3-yl]-4-(4-iodo-4-methylpent-2-ynoxy)benzamide?
The canonical SMILES for N-[4-amino-1-[[(1S)-1-hydroxyethyl]amino]-4-methyl-2-oxopentan-3-yl]-4-(4-iodo-4-methylpent-2-ynoxy)benzamide is C[C@H](O)NCC(=O)C(NC(=O)c1ccc(OCC#CC(C)(C)I)cc1)C(C)(C)N.
What is the InChIKey of N-[4-amino-1-[[(1S)-1-hydroxyethyl]amino]-4-methyl-2-oxopentan-3-yl]-4-(4-iodo-4-methylpent-2-ynoxy)benzamide?
The InChIKey is GIJCJALSVLBMNU-PIVQAISJSA-N. The full InChI is InChI=1S/C21H30IN3O4/c1-14(26)24-13-17(27)18(21(4,5)23)25-19(28)15-7-9-16(10-8-15)29-12-6-11-20(2,3)22/h7-10,14,18,24,26H,12-13,23H2,1-5H3,(H,25,28)/t14-,18?/m0/s1.
What are the key properties of N-[4-amino-1-[[(1S)-1-hydroxyethyl]amino]-4-methyl-2-oxopentan-3-yl]-4-(4-iodo-4-methylpent-2-ynoxy)benzamide?
N-[4-amino-1-[[(1S)-1-hydroxyethyl]amino]-4-methyl-2-oxopentan-3-yl]-4-(4-iodo-4-methylpent-2-ynoxy)benzamide has a molecular weight of 515.39 g/mol, XLogP of 1.62, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-[[(1S)-1-hydroxyethyl]amino]-4-methyl-2-oxopentan-3-yl]-4-(4-iodo-4-methylpent-2-ynoxy)benzamide is sourced from PubChem (CID 143958992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).