2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide

C20H30N4O5 — CID 167240572

IUPAC2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide
SMILESCNCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCOCC(=O)C(C)C
InChIInChI=1S/C20H30N4O5/c1-14(2)17(25)12-29-13-23-18(26)11-22-20(28)16(24-19(27)10-21-3)9-15-7-5-4-6-8-15/h4-8,14,16,21H,9-13H2,1-3H3,(H,22,28)(H,23,26)(H,24,27)
InChIKeySNVRUZSJKGBVQP-UHFFFAOYSA-N
MW406.48 g/mol
LogP-0.64
Rot. Bonds13

About 2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide

2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 167240572) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide
PubChem CID167240572
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide
SMILESCNCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCOCC(=O)C(C)C
InChIInChI=1S/C20H30N4O5/c1-14(2)17(25)12-29-13-23-18(26)11-22-20(28)16(24-19(27)10-21-3)9-15-7-5-4-6-8-15/h4-8,14,16,21H,9-13H2,1-3H3,(H,22,28)(H,23,26)(H,24,27)
InChIKeySNVRUZSJKGBVQP-UHFFFAOYSA-N
XLogP-0.64
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide
CID 135192567
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide
CID 163708068
2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170314630
2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 142536946
2-[[[2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 175012234
(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane
CID 167455115
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18235515
2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 70669722
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
(4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid
CID 178064914
1-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclobutane-1-carboxylic acid
CID 168849185

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide?
The IUPAC name of 2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide (CID 167240572) is 2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide is CNCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCOCC(=O)C(C)C.
What is the InChIKey of 2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide?
The InChIKey is SNVRUZSJKGBVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-14(2)17(25)12-29-13-23-18(26)11-22-20(28)16(24-19(27)10-21-3)9-15-7-5-4-6-8-15/h4-8,14,16,21H,9-13H2,1-3H3,(H,22,28)(H,23,26)(H,24,27).
What are the key properties of 2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide?
2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 406.48 g/mol, XLogP of -0.64, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 167240572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).