(2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide

C20H36N6O5 — CID 130388241

IUPAC(2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide
SMILESCC(=O)NC1CCC(NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CN)CC1
InChIInChI=1S/C20H36N6O5/c1-12(2)8-16(26-19(30)10-22-17(28)9-21)20(31)23-11-18(29)25-15-6-4-14(5-7-15)24-13(3)27/h12,14-16H,4-11,21H2,1-3H3,(H,22,28)(H,23,31)(H,24,27)(H,25,29)(H,26,30)/t14?,15?,16-/m0/s1
InChIKeyCUNSBQLBZHDXKK-GPANFISMSA-N
MW440.55 g/mol
LogP-1.73
Rot. Bonds11

About (2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide

(2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide (PubChem CID 130388241) has the molecular formula C20H36N6O5 and a molecular weight of 440.55 g/mol. Its IUPAC name is (2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide
PubChem CID130388241
Molecular FormulaC20H36N6O5
Molecular Weight440.55 g/mol
Exact Mass440.27
IUPAC Name(2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide
SMILESCC(=O)NC1CCC(NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CN)CC1
InChIInChI=1S/C20H36N6O5/c1-12(2)8-16(26-19(30)10-22-17(28)9-21)20(31)23-11-18(29)25-15-6-4-14(5-7-15)24-13(3)27/h12,14-16H,4-11,21H2,1-3H3,(H,22,28)(H,23,31)(H,24,27)(H,25,29)(H,26,30)/t14?,15?,16-/m0/s1
InChIKeyCUNSBQLBZHDXKK-GPANFISMSA-N
XLogP-1.73
TPSA171.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 5-1.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

(2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide
CID 156887245
2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
CID 11394267
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18487703
2-amino-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide
CID 43515302
2-[(2-aminoacetyl)amino]-4-methyl-N-(2-oxopropyl)pentanamide
CID 123621457
2-[(2-aminoacetyl)amino]-N-(2-hydrazinyl-2-oxoethyl)-4-methylpentanamide
CID 178118398
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871
(2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 175756908
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18488834
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18487801
2-amino-N-[2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]acetamide
CID 11644816
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18488822

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide (CID 130388241) is (2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide is CC(=O)NC1CCC(NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CN)CC1.
What is the InChIKey of (2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide?
The InChIKey is CUNSBQLBZHDXKK-GPANFISMSA-N. The full InChI is InChI=1S/C20H36N6O5/c1-12(2)8-16(26-19(30)10-22-17(28)9-21)20(31)23-11-18(29)25-15-6-4-14(5-7-15)24-13(3)27/h12,14-16H,4-11,21H2,1-3H3,(H,22,28)(H,23,31)(H,24,27)(H,25,29)(H,26,30)/t14?,15?,16-/m0/s1.
What are the key properties of (2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide?
(2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide has a molecular weight of 440.55 g/mol, XLogP of -1.73, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 130388241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).