tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate

C24H33N3O4 — CID 175634613

IUPACtert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate
SMILESC=CC(=O)CC[C@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC)C(=O)OC(C)(C)C
InChIInChI=1S/C24H33N3O4/c1-7-17(28)12-13-19(23(30)31-24(2,3)4)26-22(29)20(25-5)14-16-15-27(6)21-11-9-8-10-18(16)21/h7-11,15,19-20,25H,1,12-14H2,2-6H3,(H,26,29)/t19-,20-/m0/s1
InChIKeyAXOLBAXQYVWGCN-PMACEKPBSA-N
MW427.55 g/mol
LogP2.67
Rot. Bonds10

About tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate

tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate (PubChem CID 175634613) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate
PubChem CID175634613
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate
SMILESC=CC(=O)CC[C@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC)C(=O)OC(C)(C)C
InChIInChI=1S/C24H33N3O4/c1-7-17(28)12-13-19(23(30)31-24(2,3)4)26-22(29)20(25-5)14-16-15-27(6)21-11-9-8-10-18(16)21/h7-11,15,19-20,25H,1,12-14H2,2-6H3,(H,26,29)/t19-,20-/m0/s1
InChIKeyAXOLBAXQYVWGCN-PMACEKPBSA-N
XLogP2.67
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532862
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 166105990
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 166105939
benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 131718329
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126483043
(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126498928
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126483129
propan-2-yl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 166105985
tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
CID 166105944

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate (CID 175634613) is tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate is C=CC(=O)CC[C@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate?
The InChIKey is AXOLBAXQYVWGCN-PMACEKPBSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-7-17(28)12-13-19(23(30)31-24(2,3)4)26-22(29)20(25-5)14-16-15-27(6)21-11-9-8-10-18(16)21/h7-11,15,19-20,25H,1,12-14H2,2-6H3,(H,26,29)/t19-,20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate?
tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate has a molecular weight of 427.55 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate is sourced from PubChem (CID 175634613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).