(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide

C20H30N4O6S — CID 54144570

IUPAC(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide
SMILESCC#CCOc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)N(CC)CC)C(=O)NO)cc1
InChIInChI=1S/C20H30N4O6S/c1-4-7-15-30-16-10-12-17(13-11-16)31(28,29)23-18(19(25)22-27)9-8-14-21-20(26)24(5-2)6-3/h10-13,18,23,27H,5-6,8-9,14-15H2,1-3H3,(H,21,26)(H,22,25)/t18-/m1/s1
InChIKeyODLCMQLEBMCIFB-GOSISDBHSA-N
MW454.55 g/mol
LogP1.07
Rot. Bonds12

About (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide

(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide (PubChem CID 54144570) has the molecular formula C20H30N4O6S and a molecular weight of 454.55 g/mol. Its IUPAC name is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide.

Molecular Properties

Compound Name(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide
PubChem CID54144570
Molecular FormulaC20H30N4O6S
Molecular Weight454.55 g/mol
Exact Mass454.19
IUPAC Name(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide
SMILESCC#CCOc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)N(CC)CC)C(=O)NO)cc1
InChIInChI=1S/C20H30N4O6S/c1-4-7-15-30-16-10-12-17(13-11-16)31(28,29)23-18(19(25)22-27)9-8-14-21-20(26)24(5-2)6-3/h10-13,18,23,27H,5-6,8-9,14-15H2,1-3H3,(H,21,26)(H,22,25)/t18-/m1/s1
InChIKeyODLCMQLEBMCIFB-GOSISDBHSA-N
XLogP1.07
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide
CID 22644931
N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide
CID 22645053
N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-methoxybenzamide
CID 22644906
N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide
CID 87598589
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide
CID 22644728
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxybutanediamide
CID 10316165
benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate
CID 45378252
(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide
CID 87599423
3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 87599359
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22644980
N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide
CID 87344530
methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 54394859

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide?
The IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide (CID 54144570) is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide.
What is the SMILES notation for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide?
The canonical SMILES for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide is CC#CCOc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)N(CC)CC)C(=O)NO)cc1.
What is the InChIKey of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide?
The InChIKey is ODLCMQLEBMCIFB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H30N4O6S/c1-4-7-15-30-16-10-12-17(13-11-16)31(28,29)23-18(19(25)22-27)9-8-14-21-20(26)24(5-2)6-3/h10-13,18,23,27H,5-6,8-9,14-15H2,1-3H3,(H,21,26)(H,22,25)/t18-/m1/s1.
What are the key properties of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide?
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide has a molecular weight of 454.55 g/mol, XLogP of 1.07, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide is sourced from PubChem (CID 54144570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).