N-[(2S,5R)-6-(1H-indol-4-ylmethylamino)-5-methyl-3,6-dioxohexan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C21H24N4O4 — CID 160875612

IUPACN-[(2S,5R)-6-(1H-indol-4-ylmethylamino)-5-methyl-3,6-dioxohexan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)NCc2cccc3[nH]ccc23)no1
InChIInChI=1S/C21H24N4O4/c1-12(9-19(26)14(3)24-21(28)18-10-13(2)29-25-18)20(27)23-11-15-5-4-6-17-16(15)7-8-22-17/h4-8,10,12,14,22H,9,11H2,1-3H3,(H,23,27)(H,24,28)/t12-,14+/m1/s1
InChIKeySMISXVNYZZIBMH-OCCSQVGLSA-N
MW396.45 g/mol
LogP2.49
Rot. Bonds8

About N-[(2S,5R)-6-(1H-indol-4-ylmethylamino)-5-methyl-3,6-dioxohexan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S,5R)-6-(1H-indol-4-ylmethylamino)-5-methyl-3,6-dioxohexan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 160875612) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[(2S,5R)-6-(1H-indol-4-ylmethylamino)-5-methyl-3,6-dioxohexan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,5R)-6-(1H-indol-4-ylmethylamino)-5-methyl-3,6-dioxohexan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID160875612
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-[(2S,5R)-6-(1H-indol-4-ylmethylamino)-5-methyl-3,6-dioxohexan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)NCc2cccc3[nH]ccc23)no1
InChIInChI=1S/C21H24N4O4/c1-12(9-19(26)14(3)24-21(28)18-10-13(2)29-25-18)20(27)23-11-15-5-4-6-17-16(15)7-8-22-17/h4-8,10,12,14,22H,9,11H2,1-3H3,(H,23,27)(H,24,28)/t12-,14+/m1/s1
InChIKeySMISXVNYZZIBMH-OCCSQVGLSA-N
XLogP2.49
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid
CID 115164587
N-(1H-indol-4-ylmethyl)propanamide
CID 176935116
5-[(2,6-difluorophenoxy)methyl]-N-(1H-indol-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 29183509
5-methyl-N-(3-oxobutan-2-yl)-1,2-oxazole-3-carboxamide
CID 66157356
(2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide
CID 144886311
N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51154964
(2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanamide
CID 162026689
5-methyl-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1,2-oxazole-3-carboxamide
CID 97478219
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 60607130
2-chloro-N-[1-[(2,5-dimethylfuran-3-yl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 86951550
ethyl 2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate
CID 14676597
[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate
CID 174323303

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-6-(1H-indol-4-ylmethylamino)-5-methyl-3,6-dioxohexan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S,5R)-6-(1H-indol-4-ylmethylamino)-5-methyl-3,6-dioxohexan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 160875612) is N-[(2S,5R)-6-(1H-indol-4-ylmethylamino)-5-methyl-3,6-dioxohexan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S,5R)-6-(1H-indol-4-ylmethylamino)-5-methyl-3,6-dioxohexan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S,5R)-6-(1H-indol-4-ylmethylamino)-5-methyl-3,6-dioxohexan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)NCc2cccc3[nH]ccc23)no1.
What is the InChIKey of N-[(2S,5R)-6-(1H-indol-4-ylmethylamino)-5-methyl-3,6-dioxohexan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is SMISXVNYZZIBMH-OCCSQVGLSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-12(9-19(26)14(3)24-21(28)18-10-13(2)29-25-18)20(27)23-11-15-5-4-6-17-16(15)7-8-22-17/h4-8,10,12,14,22H,9,11H2,1-3H3,(H,23,27)(H,24,28)/t12-,14+/m1/s1.
What are the key properties of N-[(2S,5R)-6-(1H-indol-4-ylmethylamino)-5-methyl-3,6-dioxohexan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(2S,5R)-6-(1H-indol-4-ylmethylamino)-5-methyl-3,6-dioxohexan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R)-6-(1H-indol-4-ylmethylamino)-5-methyl-3,6-dioxohexan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 160875612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).