2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;2-methylnaphthalene;propane

C28H37FN6O4 — CID 142971509

IUPAC2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;2-methylnaphthalene;propane
SMILESCCC.Cc1ccc2ccccc2c1.NCC(=O)NNC(=O)NCC(=O)NC(Cc1cccc(F)c1)C(N)=O
InChIInChI=1S/C14H19FN6O4.C11H10.C3H8/c15-9-3-1-2-8(4-9)5-10(13(17)24)19-12(23)7-18-14(25)21-20-11(22)6-16;1-9-6-7-10-4-2-3-5-11(10)8-9;1-3-2/h1-4,10H,5-7,16H2,(H2,17,24)(H,19,23)(H,20,22)(H2,18,21,25);2-8H,1H3;3H2,1-2H3
InChIKeyPPFWFGGJVQZJQG-UHFFFAOYSA-N
MW540.64 g/mol
LogP2.19
Rot. Bonds7

About 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;2-methylnaphthalene;propane

2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;2-methylnaphthalene;propane (PubChem CID 142971509) has the molecular formula C28H37FN6O4 and a molecular weight of 540.64 g/mol. Its IUPAC name is 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;2-methylnaphthalene;propane.

Molecular Properties

Compound Name2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;2-methylnaphthalene;propane
PubChem CID142971509
Molecular FormulaC28H37FN6O4
Molecular Weight540.64 g/mol
Exact Mass540.29
IUPAC Name2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;2-methylnaphthalene;propane
SMILESCCC.Cc1ccc2ccccc2c1.NCC(=O)NNC(=O)NCC(=O)NC(Cc1cccc(F)c1)C(N)=O
InChIInChI=1S/C14H19FN6O4.C11H10.C3H8/c15-9-3-1-2-8(4-9)5-10(13(17)24)19-12(23)7-18-14(25)21-20-11(22)6-16;1-9-6-7-10-4-2-3-5-11(10)8-9;1-3-2/h1-4,10H,5-7,16H2,(H2,17,24)(H,19,23)(H,20,22)(H2,18,21,25);2-8H,1H3;3H2,1-2H3
InChIKeyPPFWFGGJVQZJQG-UHFFFAOYSA-N
XLogP2.19
TPSA168.44 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 52.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;ethane;3-methyl-1H-indole
CID 142971506
(2S)-2-[[(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-(3-fluorophenyl)propanamide
CID 69141461
2-[(2-aminoacetyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 140933508
(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 69140625
(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(4-phenylphenyl)propanamide
CID 69142403
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanamide
CID 4667426
(3R)-4-(3-fluorophenyl)-3-hydrazinylbutan-2-one
CID 139542071
[1-[[1-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 138470555
N-(3-fluorophenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 772239
(3R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(3-fluorophenyl)-3-methylbutanamide
CID 95903648
2-bromo-3-(3-fluorophenyl)propanamide
CID 104512961
[1-[[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 138470484

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;2-methylnaphthalene;propane?
The IUPAC name of 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;2-methylnaphthalene;propane (CID 142971509) is 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;2-methylnaphthalene;propane.
What is the SMILES notation for 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;2-methylnaphthalene;propane?
The canonical SMILES for 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;2-methylnaphthalene;propane is CCC.Cc1ccc2ccccc2c1.NCC(=O)NNC(=O)NCC(=O)NC(Cc1cccc(F)c1)C(N)=O.
What is the InChIKey of 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;2-methylnaphthalene;propane?
The InChIKey is PPFWFGGJVQZJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN6O4.C11H10.C3H8/c15-9-3-1-2-8(4-9)5-10(13(17)24)19-12(23)7-18-14(25)21-20-11(22)6-16;1-9-6-7-10-4-2-3-5-11(10)8-9;1-3-2/h1-4,10H,5-7,16H2,(H2,17,24)(H,19,23)(H,20,22)(H2,18,21,25);2-8H,1H3;3H2,1-2H3.
What are the key properties of 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;2-methylnaphthalene;propane?
2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;2-methylnaphthalene;propane has a molecular weight of 540.64 g/mol, XLogP of 2.19, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;2-methylnaphthalene;propane is sourced from PubChem (CID 142971509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).