tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate

C26H37N5O5 — CID 166105990

IUPACtert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)CN(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H37N5O5/c1-26(2,3)36-25(35)20(12-11-18(32)14-27)29-24(34)21(28-23(33)16-30(4)5)13-17-15-31(6)22-10-8-7-9-19(17)22/h7-10,14-15,20-21,27H,11-13,16H2,1-6H3,(H,28,33)(H,29,34)/b27-14+/t20-,21-/m0/s1
InChIKeyYKPMKJODQXZFBK-JCBYYSJKSA-N
MW499.61 g/mol
LogP1.59
Rot. Bonds12

About tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate

tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate (PubChem CID 166105990) has the molecular formula C26H37N5O5 and a molecular weight of 499.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
PubChem CID166105990
Molecular FormulaC26H37N5O5
Molecular Weight499.61 g/mol
Exact Mass499.28
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)CN(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H37N5O5/c1-26(2,3)36-25(35)20(12-11-18(32)14-27)29-24(34)21(28-23(33)16-30(4)5)13-17-15-31(6)22-10-8-7-9-19(17)22/h7-10,14-15,20-21,27H,11-13,16H2,1-6H3,(H,28,33)(H,29,34)/b27-14+/t20-,21-/m0/s1
InChIKeyYKPMKJODQXZFBK-JCBYYSJKSA-N
XLogP1.59
TPSA133.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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 (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
CID 166105936
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
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate
CID 166105917
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-4,4-dimethylpentanoyl]amino]-6-imino-5-oxohexanoate
CID 166105973
tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate
CID 175634613
tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
CID 166105944
tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532862
tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene
CID 166106016
propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate
CID 167015206
[2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium
CID 171550321
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate (CID 166105990) is tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)CN(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate?
The InChIKey is YKPMKJODQXZFBK-JCBYYSJKSA-N. The full InChI is InChI=1S/C26H37N5O5/c1-26(2,3)36-25(35)20(12-11-18(32)14-27)29-24(34)21(28-23(33)16-30(4)5)13-17-15-31(6)22-10-8-7-9-19(17)22/h7-10,14-15,20-21,27H,11-13,16H2,1-6H3,(H,28,33)(H,29,34)/b27-14+/t20-,21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate?
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate has a molecular weight of 499.61 g/mol, XLogP of 1.59, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 166105990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).