N-[1-[[1-(diazinan-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C22H37N5O4 — CID 166144169

IUPACN-[1-[[1-(diazinan-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)N(C)C(C(=O)NC(CC)C(=O)N2CCCCN2)C(C)C)C1
InChIInChI=1S/C22H37N5O4/c1-6-17(22(31)27-12-9-8-11-23-27)24-20(29)19(15(3)4)25(5)21(30)16-10-13-26(14-16)18(28)7-2/h7,15-17,19,23H,2,6,8-14H2,1,3-5H3,(H,24,29)
InChIKeySPLMMCCSYZUKFI-UHFFFAOYSA-N
MW435.57 g/mol
LogP0.53
Rot. Bonds8

About N-[1-[[1-(diazinan-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

N-[1-[[1-(diazinan-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 166144169) has the molecular formula C22H37N5O4 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[1-[[1-(diazinan-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-(diazinan-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
PubChem CID166144169
Molecular FormulaC22H37N5O4
Molecular Weight435.57 g/mol
Exact Mass435.28
IUPAC NameN-[1-[[1-(diazinan-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)N(C)C(C(=O)NC(CC)C(=O)N2CCCCN2)C(C)C)C1
InChIInChI=1S/C22H37N5O4/c1-6-17(22(31)27-12-9-8-11-23-27)24-20(29)19(15(3)4)25(5)21(30)16-10-13-26(14-16)18(28)7-2/h7,15-17,19,23H,2,6,8-14H2,1,3-5H3,(H,24,29)
InChIKeySPLMMCCSYZUKFI-UHFFFAOYSA-N
XLogP0.53
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-[[1-(diazinan-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
The IUPAC name of N-[1-[[1-(diazinan-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 166144169) is N-[1-[[1-(diazinan-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[1-[[1-(diazinan-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[1-[[1-(diazinan-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CCC(C(=O)N(C)C(C(=O)NC(CC)C(=O)N2CCCCN2)C(C)C)C1.
What is the InChIKey of N-[1-[[1-(diazinan-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
The InChIKey is SPLMMCCSYZUKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O4/c1-6-17(22(31)27-12-9-8-11-23-27)24-20(29)19(15(3)4)25(5)21(30)16-10-13-26(14-16)18(28)7-2/h7,15-17,19,23H,2,6,8-14H2,1,3-5H3,(H,24,29).
What are the key properties of N-[1-[[1-(diazinan-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
N-[1-[[1-(diazinan-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(diazinan-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 166144169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).