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

C20H35N5O3 — CID 168983370

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-ethyl-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
SMILESC=CC(=O)N1CCN(CC)C2(CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC2)C1
InChIInChI=1S/C20H35N5O3/c1-6-16(26)24-12-13-25(7-2)20(14-24)8-10-23(11-9-20)19(28)22(5)17(15(3)4)18(21)27/h6,15,17H,1,7-14H2,2-5H3,(H2,21,27)/t17-/m0/s1
InChIKeyZVNJUTXUDYBABL-KRWDZBQOSA-N
MW393.53 g/mol
LogP0.73
Rot. Bonds5

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

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-ethyl-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide (PubChem CID 168983370) has the molecular formula C20H35N5O3 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-ethyl-N-methyl-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]-1-ethyl-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
PubChem CID168983370
Molecular FormulaC20H35N5O3
Molecular Weight393.53 g/mol
Exact Mass393.27
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-ethyl-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
SMILESC=CC(=O)N1CCN(CC)C2(CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC2)C1
InChIInChI=1S/C20H35N5O3/c1-6-16(26)24-12-13-25(7-2)20(14-24)8-10-23(11-9-20)19(28)22(5)17(15(3)4)18(21)27/h6,15,17H,1,7-14H2,2-5H3,(H2,21,27)/t17-/m0/s1
InChIKeyZVNJUTXUDYBABL-KRWDZBQOSA-N
XLogP0.73
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 50.73
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]-1-ethyl-N-methyl-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]-1-ethyl-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide (CID 168983370) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-ethyl-N-methyl-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]-1-ethyl-N-methyl-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]-1-ethyl-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide is C=CC(=O)N1CCN(CC)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]-1-ethyl-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
The InChIKey is ZVNJUTXUDYBABL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H35N5O3/c1-6-16(26)24-12-13-25(7-2)20(14-24)8-10-23(11-9-20)19(28)22(5)17(15(3)4)18(21)27/h6,15,17H,1,7-14H2,2-5H3,(H2,21,27)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-ethyl-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-ethyl-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 0.73, 5 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]-1-ethyl-N-methyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 168983370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).