methyl (2S)-2,6-bis[[2-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)acetyl]amino]hexanoate

C25H30N8O4 — CID 102480657

IUPACmethyl (2S)-2,6-bis[[2-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)acetyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)Cn1cc(C2C=CC=C2)nn1)NC(=O)Cn1cc(C2C=CC=C2)nn1
InChIInChI=1S/C25H30N8O4/c1-37-25(36)20(27-24(35)17-33-15-22(29-31-33)19-10-4-5-11-19)12-6-7-13-26-23(34)16-32-14-21(28-30-32)18-8-2-3-9-18/h2-5,8-11,14-15,18-20H,6-7,12-13,16-17H2,1H3,(H,26,34)(H,27,35)/t20-/m0/s1
InChIKeyXONXEAZFKRAKOZ-FQEVSTJZSA-N
MW506.57 g/mol
LogP0.93
Rot. Bonds13

About methyl (2S)-2,6-bis[[2-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)acetyl]amino]hexanoate

methyl (2S)-2,6-bis[[2-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)acetyl]amino]hexanoate (PubChem CID 102480657) has the molecular formula C25H30N8O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is methyl (2S)-2,6-bis[[2-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2,6-bis[[2-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)acetyl]amino]hexanoate
PubChem CID102480657
Molecular FormulaC25H30N8O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Namemethyl (2S)-2,6-bis[[2-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)acetyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)Cn1cc(C2C=CC=C2)nn1)NC(=O)Cn1cc(C2C=CC=C2)nn1
InChIInChI=1S/C25H30N8O4/c1-37-25(36)20(27-24(35)17-33-15-22(29-31-33)19-10-4-5-11-19)12-6-7-13-26-23(34)16-32-14-21(28-30-32)18-8-2-3-9-18/h2-5,8-11,14-15,18-20H,6-7,12-13,16-17H2,1H3,(H,26,34)(H,27,35)/t20-/m0/s1
InChIKeyXONXEAZFKRAKOZ-FQEVSTJZSA-N
XLogP0.93
TPSA145.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S)-2,6-bis[[2-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)acetyl]amino]hexanoate with MolForge

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Related Compounds

methyl (2S)-2-[(2-iodoacetyl)amino]-6-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]hexanoate
CID 156529829
methyl (2R)-2-[[(2S)-6-acetamido-2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]hexanoyl]amino]propanoate
CID 155551017
methyl (2R)-2,6-bis[(2-phenoxyacetyl)amino]hexanoate
CID 7897076
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate
CID 144871728
2-[4-(diethoxymethyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 66214348
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
CID 115459166
2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735160
2-[4-(aminomethyl)triazol-1-yl]-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 115459604
methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate
CID 11219607
(2S)-2-[[1-carboxy-5-[[(4S)-5-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 140909445
2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 106209416

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,6-bis[[2-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)acetyl]amino]hexanoate?
The IUPAC name of methyl (2S)-2,6-bis[[2-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)acetyl]amino]hexanoate (CID 102480657) is methyl (2S)-2,6-bis[[2-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)acetyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-2,6-bis[[2-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)acetyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-2,6-bis[[2-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)acetyl]amino]hexanoate is COC(=O)[C@H](CCCCNC(=O)Cn1cc(C2C=CC=C2)nn1)NC(=O)Cn1cc(C2C=CC=C2)nn1.
What is the InChIKey of methyl (2S)-2,6-bis[[2-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)acetyl]amino]hexanoate?
The InChIKey is XONXEAZFKRAKOZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N8O4/c1-37-25(36)20(27-24(35)17-33-15-22(29-31-33)19-10-4-5-11-19)12-6-7-13-26-23(34)16-32-14-21(28-30-32)18-8-2-3-9-18/h2-5,8-11,14-15,18-20H,6-7,12-13,16-17H2,1H3,(H,26,34)(H,27,35)/t20-/m0/s1.
What are the key properties of methyl (2S)-2,6-bis[[2-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)acetyl]amino]hexanoate?
methyl (2S)-2,6-bis[[2-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)acetyl]amino]hexanoate has a molecular weight of 506.57 g/mol, XLogP of 0.93, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,6-bis[[2-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)acetyl]amino]hexanoate is sourced from PubChem (CID 102480657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).