(2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one

C74H140N6O15 — CID 161066831

IUPAC(2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one
SMILESC.CC(C)(C)CC(=O)CC(C)(C)C.CC(C)(C)CC(=O)CCCCCNC(=O)NC(C)(C)C.CC(C)(C)CC(=O)Cc1ccc(NC(=O)NC(C)(C)C)cc1.CC(C)(C)CC(=O)[C@@H](O)[C@H](O)C(=O)NC(C)(C)C.CC(C)(C)CC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)NC(C)(C)C
InChIInChI=1S/C18H28N2O2.C16H32N2O2.C15H29NO6.C13H25NO4.C11H22O.CH4/c1-17(2,3)12-15(21)11-13-7-9-14(10-8-13)19-16(22)20-18(4,5)6;1-15(2,3)12-13(19)10-8-7-9-11-17-14(20)18-16(4,5)6;1-14(2,3)7-8(17)9(18)10(19)11(20)12(21)13(22)16-15(4,5)6;1-12(2,3)7-8(15)9(16)10(17)11(18)14-13(4,5)6;1-10(2,3)7-9(12)8-11(4,5)6;/h7-10H,11-12H2,1-6H3,(H2,19,20,22);7-12H2,1-6H3,(H2,17,18,20);9-12,18-21H,7H2,1-6H3,(H,16,22);9-10,16-17H,7H2,1-6H3,(H,14,18);7-8H2,1-6H3;1H4/t;;9-,10+,11-,12+;9-,10+;;/m..11../s1
InChIKeyUEDBXMWSIZNJKI-XESRRWFVSA-N
MW1353.96 g/mol
LogP11.85
Rot. Bonds23

About (2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one

(2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one (PubChem CID 161066831) has the molecular formula C74H140N6O15 and a molecular weight of 1353.96 g/mol. Its IUPAC name is (2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one.

Molecular Properties

Compound Name(2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one
PubChem CID161066831
Molecular FormulaC74H140N6O15
Molecular Weight1353.96 g/mol
Exact Mass1353.04
IUPAC Name(2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one
SMILESC.CC(C)(C)CC(=O)CC(C)(C)C.CC(C)(C)CC(=O)CCCCCNC(=O)NC(C)(C)C.CC(C)(C)CC(=O)Cc1ccc(NC(=O)NC(C)(C)C)cc1.CC(C)(C)CC(=O)[C@@H](O)[C@H](O)C(=O)NC(C)(C)C.CC(C)(C)CC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)NC(C)(C)C
InChIInChI=1S/C18H28N2O2.C16H32N2O2.C15H29NO6.C13H25NO4.C11H22O.CH4/c1-17(2,3)12-15(21)11-13-7-9-14(10-8-13)19-16(22)20-18(4,5)6;1-15(2,3)12-13(19)10-8-7-9-11-17-14(20)18-16(4,5)6;1-14(2,3)7-8(17)9(18)10(19)11(20)12(21)13(22)16-15(4,5)6;1-12(2,3)7-8(15)9(16)10(17)11(18)14-13(4,5)6;1-10(2,3)7-9(12)8-11(4,5)6;/h7-10H,11-12H2,1-6H3,(H2,19,20,22);7-12H2,1-6H3,(H2,17,18,20);9-12,18-21H,7H2,1-6H3,(H,16,22);9-10,16-17H,7H2,1-6H3,(H,14,18);7-8H2,1-6H3;1H4/t;;9-,10+,11-,12+;9-,10+;;/m..11../s1
InChIKeyUEDBXMWSIZNJKI-XESRRWFVSA-N
XLogP11.85
TPSA347.19 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001353.96
LogP ≤ 511.85
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one with MolForge

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Related Compounds

(2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;N-tert-butyl-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;2,2,6,6-tetramethylheptan-4-one
CID 159390815
(2R,3R)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;N-tert-butyl-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2R,3S,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;2,2,6,6-tetramethylheptan-4-one
CID 159390816
1,3-bis(6,6-dimethyl-4-oxoheptyl)urea;(2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;(2R,3R)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;N-tert-butyl-4-(3,3-dimethylbutanoyl)benzamide;N-tert-butyl-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-[2-[2-(6,6-dimethyl-4-oxoheptoxy)ethoxy]ethyl]urea;1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea;1-tert-butyl-3-(6,6-dimethyl-4-oxoheptyl)urea;N-tert-butyl-8,8-dimethyl-6-oxononanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;1-tert-butyl-3-(12,12-dimethyl-10-oxotridecyl)urea;1-tert-butyl-3-(10,10-dimethyl-8-oxoundecyl)urea;(2R,3S,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;1-N,2-N-ditert-butylbenzene-1,2-dicarboxamide;1-(6,6-dimethyl-4-oxoheptoxy)-6,6-dimethylheptan-4-one;1-(4,4-dimethyl-2-oxopentoxy)-4,4-dimethylpentan-2-one;2,2,6,6-tetramethylheptan-4-one;2,2,12,12-tetramethyltridecane-4,10-dione
CID 159147170
1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea
CID 159147171
6-[(4-ethylphenyl)carbamoylamino]hexanoic acid
CID 61189525
7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid
CID 119227411
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
1-tert-butyl-3-(4-propylphenyl)urea
CID 113218267
4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid
CID 122075360
4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid
CID 122077972
1-(4-butan-2-ylphenyl)-3-tert-butylurea
CID 6471062
1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea
CID 43508324

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one?
The IUPAC name of (2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one (CID 161066831) is (2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one.
What is the SMILES notation for (2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one?
The canonical SMILES for (2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one is C.CC(C)(C)CC(=O)CC(C)(C)C.CC(C)(C)CC(=O)CCCCCNC(=O)NC(C)(C)C.CC(C)(C)CC(=O)Cc1ccc(NC(=O)NC(C)(C)C)cc1.CC(C)(C)CC(=O)[C@@H](O)[C@H](O)C(=O)NC(C)(C)C.CC(C)(C)CC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)NC(C)(C)C.
What is the InChIKey of (2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one?
The InChIKey is UEDBXMWSIZNJKI-XESRRWFVSA-N. The full InChI is InChI=1S/C18H28N2O2.C16H32N2O2.C15H29NO6.C13H25NO4.C11H22O.CH4/c1-17(2,3)12-15(21)11-13-7-9-14(10-8-13)19-16(22)20-18(4,5)6;1-15(2,3)12-13(19)10-8-7-9-11-17-14(20)18-16(4,5)6;1-14(2,3)7-8(17)9(18)10(19)11(20)12(21)13(22)16-15(4,5)6;1-12(2,3)7-8(15)9(16)10(17)11(18)14-13(4,5)6;1-10(2,3)7-9(12)8-11(4,5)6;/h7-10H,11-12H2,1-6H3,(H2,19,20,22);7-12H2,1-6H3,(H2,17,18,20);9-12,18-21H,7H2,1-6H3,(H,16,22);9-10,16-17H,7H2,1-6H3,(H,14,18);7-8H2,1-6H3;1H4/t;;9-,10+,11-,12+;9-,10+;;/m..11../s1.
What are the key properties of (2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one?
(2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one has a molecular weight of 1353.96 g/mol, XLogP of 11.85, 23 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one is sourced from PubChem (CID 161066831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).