2-formamido-5-methyl-N-[2-[[4-methyl-1-(3-methyloxaziridin-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide

C18H32N4O5 — CID 123242774

IUPAC2-formamido-5-methyl-N-[2-[[4-methyl-1-(3-methyloxaziridin-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
SMILESCC(C)CCC(NC=O)C(=O)NCC(=O)NC(CC(C)C)C(=O)C1(C)NO1
InChIInChI=1S/C18H32N4O5/c1-11(2)6-7-13(20-10-23)17(26)19-9-15(24)21-14(8-12(3)4)16(25)18(5)22-27-18/h10-14,22H,6-9H2,1-5H3,(H,19,26)(H,20,23)(H,21,24)
InChIKeyVSQGKHXERUZZIO-UHFFFAOYSA-N
MW384.48 g/mol
LogP0.00
Rot. Bonds13

About 2-formamido-5-methyl-N-[2-[[4-methyl-1-(3-methyloxaziridin-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide

2-formamido-5-methyl-N-[2-[[4-methyl-1-(3-methyloxaziridin-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide (PubChem CID 123242774) has the molecular formula C18H32N4O5 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-formamido-5-methyl-N-[2-[[4-methyl-1-(3-methyloxaziridin-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

Compound Name2-formamido-5-methyl-N-[2-[[4-methyl-1-(3-methyloxaziridin-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
PubChem CID123242774
Molecular FormulaC18H32N4O5
Molecular Weight384.48 g/mol
Exact Mass384.24
IUPAC Name2-formamido-5-methyl-N-[2-[[4-methyl-1-(3-methyloxaziridin-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
SMILESCC(C)CCC(NC=O)C(=O)NCC(=O)NC(CC(C)C)C(=O)C1(C)NO1
InChIInChI=1S/C18H32N4O5/c1-11(2)6-7-13(20-10-23)17(26)19-9-15(24)21-14(8-12(3)4)16(25)18(5)22-27-18/h10-14,22H,6-9H2,1-5H3,(H,19,26)(H,20,23)(H,21,24)
InChIKeyVSQGKHXERUZZIO-UHFFFAOYSA-N
XLogP0.00
TPSA138.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(2-amino-2-oxoethyl)-2-formamido-4-methylpentanamide
CID 163530285
2-hydrazinyl-3-methoxy-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]propanamide
CID 145293742
2-formamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]acetamide
CID 130371017
methyl 2-amino-5-[[2-[[2-[(2-formamidoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoate
CID 123601353
2-[(2-aminoacetyl)amino]-N-(2-hydrazinyl-2-oxoethyl)-4-methylpentanamide
CID 178118398
(2S)-4-methyl-N-[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-(5-piperidin-1-ylpentanoylamino)acetyl]amino]pentanamide
CID 143131474
[3-[2-[[2-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,2-oxazol-5-yl]methyl formate
CID 123624313
2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid
CID 46863223
3,3-dimethyl-N-[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
CID 139310818
2-(2-formamidopentanoylamino)-4-methylpentanamide
CID 130441873
2-amino-N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-4-methylpentanamide
CID 71336548
2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
CID 11394267

Frequently Asked Questions

What is the IUPAC name of 2-formamido-5-methyl-N-[2-[[4-methyl-1-(3-methyloxaziridin-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?
The IUPAC name of 2-formamido-5-methyl-N-[2-[[4-methyl-1-(3-methyloxaziridin-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide (CID 123242774) is 2-formamido-5-methyl-N-[2-[[4-methyl-1-(3-methyloxaziridin-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide.
What is the SMILES notation for 2-formamido-5-methyl-N-[2-[[4-methyl-1-(3-methyloxaziridin-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?
The canonical SMILES for 2-formamido-5-methyl-N-[2-[[4-methyl-1-(3-methyloxaziridin-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide is CC(C)CCC(NC=O)C(=O)NCC(=O)NC(CC(C)C)C(=O)C1(C)NO1.
What is the InChIKey of 2-formamido-5-methyl-N-[2-[[4-methyl-1-(3-methyloxaziridin-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?
The InChIKey is VSQGKHXERUZZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O5/c1-11(2)6-7-13(20-10-23)17(26)19-9-15(24)21-14(8-12(3)4)16(25)18(5)22-27-18/h10-14,22H,6-9H2,1-5H3,(H,19,26)(H,20,23)(H,21,24).
What are the key properties of 2-formamido-5-methyl-N-[2-[[4-methyl-1-(3-methyloxaziridin-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?
2-formamido-5-methyl-N-[2-[[4-methyl-1-(3-methyloxaziridin-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide has a molecular weight of 384.48 g/mol, XLogP of 0.00, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-5-methyl-N-[2-[[4-methyl-1-(3-methyloxaziridin-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 123242774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).