N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

C19H33N5O3 — CID 166115830

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
SMILESC=CC(=O)N1CCN(C)C2(CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC2)C1
InChIInChI=1S/C19H33N5O3/c1-6-15(25)24-12-11-21(4)19(13-24)7-9-23(10-8-19)18(27)22(5)16(14(2)3)17(20)26/h6,14,16H,1,7-13H2,2-5H3,(H2,20,26)/t16-/m0/s1
InChIKeyAKKQTTNEUIBPAL-INIZCTEOSA-N
MW379.51 g/mol
LogP0.34
Rot. Bonds4

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide (PubChem CID 166115830) has the molecular formula C19H33N5O3 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
PubChem CID166115830
Molecular FormulaC19H33N5O3
Molecular Weight379.51 g/mol
Exact Mass379.26
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
SMILESC=CC(=O)N1CCN(C)C2(CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC2)C1
InChIInChI=1S/C19H33N5O3/c1-6-15(25)24-12-11-21(4)19(13-24)7-9-23(10-8-19)18(27)22(5)16(14(2)3)17(20)26/h6,14,16H,1,7-13H2,2-5H3,(H2,20,26)/t16-/m0/s1
InChIKeyAKKQTTNEUIBPAL-INIZCTEOSA-N
XLogP0.34
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide (CID 166115830) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide is C=CC(=O)N1CCN(C)C2(CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC2)C1.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
The InChIKey is AKKQTTNEUIBPAL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H33N5O3/c1-6-15(25)24-12-11-21(4)19(13-24)7-9-23(10-8-19)18(27)22(5)16(14(2)3)17(20)26/h6,14,16H,1,7-13H2,2-5H3,(H2,20,26)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 166115830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).