tert-butyl N-(2,5-dimethyl-4-oxohexan-3-yl)carbamate;tert-butyl N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]carbamate;(4S)-2,4,5-trimethylhexan-3-one

C58H94N4O11 — CID 165103073

IUPACtert-butyl N-(2,5-dimethyl-4-oxohexan-3-yl)carbamate;tert-butyl N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]carbamate;(4S)-2,4,5-trimethylhexan-3-one
SMILESCC(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.CC(C)C(=O)[C@@H](C)C(C)C.CC(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.CC(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O3.C17H25NO4.C13H25NO3.C9H18O/c1-12(2)17(22)16(21-18(23)24-19(3,4)5)10-13-11-20-15-9-7-6-8-14(13)15;1-11(2)15(20)14(18-16(21)22-17(3,4)5)10-12-6-8-13(19)9-7-12;1-8(2)10(11(15)9(3)4)14-12(16)17-13(5,6)7;1-6(2)8(5)9(10)7(3)4/h6-9,11-12,16,20H,10H2,1-5H3,(H,21,23);6-9,11,14,19H,10H2,1-5H3,(H,18,21);8-10H,1-7H3,(H,14,16);6-8H,1-5H3/t16-;14-;;8-/m00.0/s1
InChIKeyYQXZRKAHNQHSCO-JMVKWBODSA-N
MW1023.41 g/mol
LogP12.15
Rot. Bonds17

About tert-butyl N-(2,5-dimethyl-4-oxohexan-3-yl)carbamate;tert-butyl N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]carbamate;(4S)-2,4,5-trimethylhexan-3-one

tert-butyl N-(2,5-dimethyl-4-oxohexan-3-yl)carbamate;tert-butyl N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]carbamate;(4S)-2,4,5-trimethylhexan-3-one (PubChem CID 165103073) has the molecular formula C58H94N4O11 and a molecular weight of 1023.41 g/mol. Its IUPAC name is tert-butyl N-(2,5-dimethyl-4-oxohexan-3-yl)carbamate;tert-butyl N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]carbamate;(4S)-2,4,5-trimethylhexan-3-one.

Molecular Properties

Compound Nametert-butyl N-(2,5-dimethyl-4-oxohexan-3-yl)carbamate;tert-butyl N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]carbamate;(4S)-2,4,5-trimethylhexan-3-one
PubChem CID165103073
Molecular FormulaC58H94N4O11
Molecular Weight1023.41 g/mol
Exact Mass1022.69
IUPAC Nametert-butyl N-(2,5-dimethyl-4-oxohexan-3-yl)carbamate;tert-butyl N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]carbamate;(4S)-2,4,5-trimethylhexan-3-one
SMILESCC(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.CC(C)C(=O)[C@@H](C)C(C)C.CC(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.CC(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O3.C17H25NO4.C13H25NO3.C9H18O/c1-12(2)17(22)16(21-18(23)24-19(3,4)5)10-13-11-20-15-9-7-6-8-14(13)15;1-11(2)15(20)14(18-16(21)22-17(3,4)5)10-12-6-8-13(19)9-7-12;1-8(2)10(11(15)9(3)4)14-12(16)17-13(5,6)7;1-6(2)8(5)9(10)7(3)4/h6-9,11-12,16,20H,10H2,1-5H3,(H,21,23);6-9,11,14,19H,10H2,1-5H3,(H,18,21);8-10H,1-7H3,(H,14,16);6-8H,1-5H3/t16-;14-;;8-/m00.0/s1
InChIKeyYQXZRKAHNQHSCO-JMVKWBODSA-N
XLogP12.15
TPSA219.29 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.41
LogP ≤ 512.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-(2,5-dimethyl-4-oxohexan-3-yl)carbamate;tert-butyl N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]carbamate;(4S)-2,4,5-trimethylhexan-3-one with MolForge

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Related Compounds

(2R)-2-[2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 68654328
tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 25034079
3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid
CID 70542472
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 175936396
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
methyl (2S)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylbutanoate
CID 25197691

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,5-dimethyl-4-oxohexan-3-yl)carbamate;tert-butyl N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]carbamate;(4S)-2,4,5-trimethylhexan-3-one?
The IUPAC name of tert-butyl N-(2,5-dimethyl-4-oxohexan-3-yl)carbamate;tert-butyl N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]carbamate;(4S)-2,4,5-trimethylhexan-3-one (CID 165103073) is tert-butyl N-(2,5-dimethyl-4-oxohexan-3-yl)carbamate;tert-butyl N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]carbamate;(4S)-2,4,5-trimethylhexan-3-one.
What is the SMILES notation for tert-butyl N-(2,5-dimethyl-4-oxohexan-3-yl)carbamate;tert-butyl N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]carbamate;(4S)-2,4,5-trimethylhexan-3-one?
The canonical SMILES for tert-butyl N-(2,5-dimethyl-4-oxohexan-3-yl)carbamate;tert-butyl N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]carbamate;(4S)-2,4,5-trimethylhexan-3-one is CC(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.CC(C)C(=O)[C@@H](C)C(C)C.CC(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.CC(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2,5-dimethyl-4-oxohexan-3-yl)carbamate;tert-butyl N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]carbamate;(4S)-2,4,5-trimethylhexan-3-one?
The InChIKey is YQXZRKAHNQHSCO-JMVKWBODSA-N. The full InChI is InChI=1S/C19H26N2O3.C17H25NO4.C13H25NO3.C9H18O/c1-12(2)17(22)16(21-18(23)24-19(3,4)5)10-13-11-20-15-9-7-6-8-14(13)15;1-11(2)15(20)14(18-16(21)22-17(3,4)5)10-12-6-8-13(19)9-7-12;1-8(2)10(11(15)9(3)4)14-12(16)17-13(5,6)7;1-6(2)8(5)9(10)7(3)4/h6-9,11-12,16,20H,10H2,1-5H3,(H,21,23);6-9,11,14,19H,10H2,1-5H3,(H,18,21);8-10H,1-7H3,(H,14,16);6-8H,1-5H3/t16-;14-;;8-/m00.0/s1.
What are the key properties of tert-butyl N-(2,5-dimethyl-4-oxohexan-3-yl)carbamate;tert-butyl N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]carbamate;(4S)-2,4,5-trimethylhexan-3-one?
tert-butyl N-(2,5-dimethyl-4-oxohexan-3-yl)carbamate;tert-butyl N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]carbamate;(4S)-2,4,5-trimethylhexan-3-one has a molecular weight of 1023.41 g/mol, XLogP of 12.15, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,5-dimethyl-4-oxohexan-3-yl)carbamate;tert-butyl N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]carbamate;(4S)-2,4,5-trimethylhexan-3-one is sourced from PubChem (CID 165103073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).