(2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide

C16H26N4O5 — CID 156887245

IUPAC(2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide
SMILESCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)C(=O)NC1CC1
InChIInChI=1S/C16H26N4O5/c1-9(2)6-12(20-14(23)8-17-10(3)21)15(24)18-7-13(22)16(25)19-11-4-5-11/h9,11-12H,4-8H2,1-3H3,(H,17,21)(H,18,24)(H,19,25)(H,20,23)/t12-/m0/s1
InChIKeyQJPMOFOBOBXENM-LBPRGKRZSA-N
MW354.41 g/mol
LogP-1.38
Rot. Bonds10

About (2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide

(2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide (PubChem CID 156887245) has the molecular formula C16H26N4O5 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide
PubChem CID156887245
Molecular FormulaC16H26N4O5
Molecular Weight354.41 g/mol
Exact Mass354.19
IUPAC Name(2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide
SMILESCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)C(=O)NC1CC1
InChIInChI=1S/C16H26N4O5/c1-9(2)6-12(20-14(23)8-17-10(3)21)15(24)18-7-13(22)16(25)19-11-4-5-11/h9,11-12H,4-8H2,1-3H3,(H,17,21)(H,18,24)(H,19,25)(H,20,23)/t12-/m0/s1
InChIKeyQJPMOFOBOBXENM-LBPRGKRZSA-N
XLogP-1.38
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide
CID 130388241
[(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid
CID 177380481
[1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 142234996
2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid
CID 46863223
2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetic acid
CID 7009642
2-[(2-aminoacetyl)amino]-4-methyl-N-(2-oxopropyl)pentanamide
CID 123621457
(2S)-N-cyclopropyl-4-methyl-2-(methylamino)pentanamide
CID 163408446
2-[(2-aminoacetyl)amino]-N-(2-hydrazinyl-2-oxoethyl)-4-methylpentanamide
CID 178118398
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid
CID 88862190
2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
CID 11394267
N-[2-(cyclopropylamino)-2-oxoethyl]-2-methyl-3-(methylamino)propanamide
CID 79195915
2-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]propanamide
CID 107903396

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide (CID 156887245) is (2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide is CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)C(=O)NC1CC1.
What is the InChIKey of (2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide?
The InChIKey is QJPMOFOBOBXENM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26N4O5/c1-9(2)6-12(20-14(23)8-17-10(3)21)15(24)18-7-13(22)16(25)19-11-4-5-11/h9,11-12H,4-8H2,1-3H3,(H,17,21)(H,18,24)(H,19,25)(H,20,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide?
(2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide has a molecular weight of 354.41 g/mol, XLogP of -1.38, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide is sourced from PubChem (CID 156887245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).