methyl 6-[[2-[4-(5-amino-4-methyl-5-oxopentan-2-yl)triazol-1-yl]acetyl]amino]-2-[bis(2-methoxy-2-oxoethyl)amino]hexanoate

C23H38N6O8 — CID 144994106

IUPACmethyl 6-[[2-[4-(5-amino-4-methyl-5-oxopentan-2-yl)triazol-1-yl]acetyl]amino]-2-[bis(2-methoxy-2-oxoethyl)amino]hexanoate
SMILESCOC(=O)CN(CC(=O)OC)C(CCCCNC(=O)Cn1cc(C(C)CC(C)C(N)=O)nn1)C(=O)OC
InChIInChI=1S/C23H38N6O8/c1-15(10-16(2)22(24)33)17-11-29(27-26-17)12-19(30)25-9-7-6-8-18(23(34)37-5)28(13-20(31)35-3)14-21(32)36-4/h11,15-16,18H,6-10,12-14H2,1-5H3,(H2,24,33)(H,25,30)
InChIKeyXAHAKCDHDUNWJP-UHFFFAOYSA-N
MW526.59 g/mol
LogP-0.63
Rot. Bonds17

About methyl 6-[[2-[4-(5-amino-4-methyl-5-oxopentan-2-yl)triazol-1-yl]acetyl]amino]-2-[bis(2-methoxy-2-oxoethyl)amino]hexanoate

methyl 6-[[2-[4-(5-amino-4-methyl-5-oxopentan-2-yl)triazol-1-yl]acetyl]amino]-2-[bis(2-methoxy-2-oxoethyl)amino]hexanoate (PubChem CID 144994106) has the molecular formula C23H38N6O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is methyl 6-[[2-[4-(5-amino-4-methyl-5-oxopentan-2-yl)triazol-1-yl]acetyl]amino]-2-[bis(2-methoxy-2-oxoethyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-[4-(5-amino-4-methyl-5-oxopentan-2-yl)triazol-1-yl]acetyl]amino]-2-[bis(2-methoxy-2-oxoethyl)amino]hexanoate
PubChem CID144994106
Molecular FormulaC23H38N6O8
Molecular Weight526.59 g/mol
Exact Mass526.28
IUPAC Namemethyl 6-[[2-[4-(5-amino-4-methyl-5-oxopentan-2-yl)triazol-1-yl]acetyl]amino]-2-[bis(2-methoxy-2-oxoethyl)amino]hexanoate
SMILESCOC(=O)CN(CC(=O)OC)C(CCCCNC(=O)Cn1cc(C(C)CC(C)C(N)=O)nn1)C(=O)OC
InChIInChI=1S/C23H38N6O8/c1-15(10-16(2)22(24)33)17-11-29(27-26-17)12-19(30)25-9-7-6-8-18(23(34)37-5)28(13-20(31)35-3)14-21(32)36-4/h11,15-16,18H,6-10,12-14H2,1-5H3,(H2,24,33)(H,25,30)
InChIKeyXAHAKCDHDUNWJP-UHFFFAOYSA-N
XLogP-0.63
TPSA185.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[4-(5-amino-4-methyl-5-oxopentan-2-yl)triazol-1-yl]acetyl]amino]-2-[bis(2-methoxy-2-oxoethyl)amino]hexanoate?
The IUPAC name of methyl 6-[[2-[4-(5-amino-4-methyl-5-oxopentan-2-yl)triazol-1-yl]acetyl]amino]-2-[bis(2-methoxy-2-oxoethyl)amino]hexanoate (CID 144994106) is methyl 6-[[2-[4-(5-amino-4-methyl-5-oxopentan-2-yl)triazol-1-yl]acetyl]amino]-2-[bis(2-methoxy-2-oxoethyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[[2-[4-(5-amino-4-methyl-5-oxopentan-2-yl)triazol-1-yl]acetyl]amino]-2-[bis(2-methoxy-2-oxoethyl)amino]hexanoate?
The canonical SMILES for methyl 6-[[2-[4-(5-amino-4-methyl-5-oxopentan-2-yl)triazol-1-yl]acetyl]amino]-2-[bis(2-methoxy-2-oxoethyl)amino]hexanoate is COC(=O)CN(CC(=O)OC)C(CCCCNC(=O)Cn1cc(C(C)CC(C)C(N)=O)nn1)C(=O)OC.
What is the InChIKey of methyl 6-[[2-[4-(5-amino-4-methyl-5-oxopentan-2-yl)triazol-1-yl]acetyl]amino]-2-[bis(2-methoxy-2-oxoethyl)amino]hexanoate?
The InChIKey is XAHAKCDHDUNWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O8/c1-15(10-16(2)22(24)33)17-11-29(27-26-17)12-19(30)25-9-7-6-8-18(23(34)37-5)28(13-20(31)35-3)14-21(32)36-4/h11,15-16,18H,6-10,12-14H2,1-5H3,(H2,24,33)(H,25,30).
What are the key properties of methyl 6-[[2-[4-(5-amino-4-methyl-5-oxopentan-2-yl)triazol-1-yl]acetyl]amino]-2-[bis(2-methoxy-2-oxoethyl)amino]hexanoate?
methyl 6-[[2-[4-(5-amino-4-methyl-5-oxopentan-2-yl)triazol-1-yl]acetyl]amino]-2-[bis(2-methoxy-2-oxoethyl)amino]hexanoate has a molecular weight of 526.59 g/mol, XLogP of -0.63, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[4-(5-amino-4-methyl-5-oxopentan-2-yl)triazol-1-yl]acetyl]amino]-2-[bis(2-methoxy-2-oxoethyl)amino]hexanoate is sourced from PubChem (CID 144994106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).