(1S,3R,4R)-3-(tert-butylcarbamoylamino)-4-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide;formic acid

C19H34N6O5 — CID 163340443

IUPAC(1S,3R,4R)-3-(tert-butylcarbamoylamino)-4-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide;formic acid
SMILESCO[C@@H]1CC[C@H](C(=O)NCCc2ncnn2C)C[C@H]1NC(=O)NC(C)(C)C.O=CO
InChIInChI=1S/C18H32N6O3.CH2O2/c1-18(2,3)23-17(26)22-13-10-12(6-7-14(13)27-5)16(25)19-9-8-15-20-11-21-24(15)4;2-1-3/h11-14H,6-10H2,1-5H3,(H,19,25)(H2,22,23,26);1H,(H,2,3)/t12-,13+,14+;/m0./s1
InChIKeyKXPZSALVKSLCLA-SOIKFHLCSA-N
MW426.52 g/mol
LogP0.46
Rot. Bonds6

About (1S,3R,4R)-3-(tert-butylcarbamoylamino)-4-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide;formic acid

(1S,3R,4R)-3-(tert-butylcarbamoylamino)-4-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide;formic acid (PubChem CID 163340443) has the molecular formula C19H34N6O5 and a molecular weight of 426.52 g/mol. Its IUPAC name is (1S,3R,4R)-3-(tert-butylcarbamoylamino)-4-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide;formic acid.

Molecular Properties

Compound Name(1S,3R,4R)-3-(tert-butylcarbamoylamino)-4-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide;formic acid
PubChem CID163340443
Molecular FormulaC19H34N6O5
Molecular Weight426.52 g/mol
Exact Mass426.26
IUPAC Name(1S,3R,4R)-3-(tert-butylcarbamoylamino)-4-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide;formic acid
SMILESCO[C@@H]1CC[C@H](C(=O)NCCc2ncnn2C)C[C@H]1NC(=O)NC(C)(C)C.O=CO
InChIInChI=1S/C18H32N6O3.CH2O2/c1-18(2,3)23-17(26)22-13-10-12(6-7-14(13)27-5)16(25)19-9-8-15-20-11-21-24(15)4;2-1-3/h11-14H,6-10H2,1-5H3,(H,19,25)(H2,22,23,26);1H,(H,2,3)/t12-,13+,14+;/m0./s1
InChIKeyKXPZSALVKSLCLA-SOIKFHLCSA-N
XLogP0.46
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-(tert-butylcarbamoylamino)-4-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide;formic acid?
The IUPAC name of (1S,3R,4R)-3-(tert-butylcarbamoylamino)-4-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide;formic acid (CID 163340443) is (1S,3R,4R)-3-(tert-butylcarbamoylamino)-4-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide;formic acid.
What is the SMILES notation for (1S,3R,4R)-3-(tert-butylcarbamoylamino)-4-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide;formic acid?
The canonical SMILES for (1S,3R,4R)-3-(tert-butylcarbamoylamino)-4-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide;formic acid is CO[C@@H]1CC[C@H](C(=O)NCCc2ncnn2C)C[C@H]1NC(=O)NC(C)(C)C.O=CO.
What is the InChIKey of (1S,3R,4R)-3-(tert-butylcarbamoylamino)-4-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide;formic acid?
The InChIKey is KXPZSALVKSLCLA-SOIKFHLCSA-N. The full InChI is InChI=1S/C18H32N6O3.CH2O2/c1-18(2,3)23-17(26)22-13-10-12(6-7-14(13)27-5)16(25)19-9-8-15-20-11-21-24(15)4;2-1-3/h11-14H,6-10H2,1-5H3,(H,19,25)(H2,22,23,26);1H,(H,2,3)/t12-,13+,14+;/m0./s1.
What are the key properties of (1S,3R,4R)-3-(tert-butylcarbamoylamino)-4-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide;formic acid?
(1S,3R,4R)-3-(tert-butylcarbamoylamino)-4-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide;formic acid has a molecular weight of 426.52 g/mol, XLogP of 0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-(tert-butylcarbamoylamino)-4-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide;formic acid is sourced from PubChem (CID 163340443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).