methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate

C18H26N4O5 — CID 15432290

IUPACmethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CCOC)CC(=O)OC)cc1
InChIInChI=1S/C18H26N4O5/c1-26-10-9-14(11-17(25)27-2)22-16(24)8-7-15(23)21-13-5-3-12(4-6-13)18(19)20/h3-6,14H,7-11H2,1-2H3,(H3,19,20)(H,21,23)(H,22,24)
InChIKeyYWVVPVLNHWYWJL-UHFFFAOYSA-N
MW378.43 g/mol
LogP0.77
Rot. Bonds11

About methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate

methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate (PubChem CID 15432290) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate
PubChem CID15432290
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Namemethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CCOC)CC(=O)OC)cc1
InChIInChI=1S/C18H26N4O5/c1-26-10-9-14(11-17(25)27-2)22-16(24)8-7-15(23)21-13-5-3-12(4-6-13)18(19)20/h3-6,14H,7-11H2,1-2H3,(H3,19,20)(H,21,23)(H,22,24)
InChIKeyYWVVPVLNHWYWJL-UHFFFAOYSA-N
XLogP0.77
TPSA143.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
CID 10455388
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid
CID 54330319
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 57134661
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid
CID 57064726
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
methyl 4-(4-carbamoylanilino)-4-oxobutanoate
CID 721935
tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate
CID 54212909
ethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate
CID 56996933
methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate
CID 54287325
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate?
The IUPAC name of methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate (CID 15432290) is methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate.
What is the SMILES notation for methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate?
The canonical SMILES for methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CCOC)CC(=O)OC)cc1.
What is the InChIKey of methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate?
The InChIKey is YWVVPVLNHWYWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-26-10-9-14(11-17(25)27-2)22-16(24)8-7-15(23)21-13-5-3-12(4-6-13)18(19)20/h3-6,14H,7-11H2,1-2H3,(H3,19,20)(H,21,23)(H,22,24).
What are the key properties of methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate?
methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate has a molecular weight of 378.43 g/mol, XLogP of 0.77, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate is sourced from PubChem (CID 15432290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).