3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid

C27H35N5O4 — CID 67852842

IUPAC3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid
SMILES[H]/N=C(\N)c1ccc(N(Cc2ccccc2)C(=O)CCC(=O)NCCCCNC(C=C)CC(=O)O)cc1
InChIInChI=1S/C27H35N5O4/c1-2-22(18-26(35)36)30-16-6-7-17-31-24(33)14-15-25(34)32(19-20-8-4-3-5-9-20)23-12-10-21(11-13-23)27(28)29/h2-5,8-13,22,30H,1,6-7,14-19H2,(H3,28,29)(H,31,33)(H,35,36)
InChIKeyJZPDTXCHDNZXKE-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.80
Rot. Bonds16

About 3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid

3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid (PubChem CID 67852842) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid.

Molecular Properties

Compound Name3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid
PubChem CID67852842
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid
SMILES[H]/N=C(\N)c1ccc(N(Cc2ccccc2)C(=O)CCC(=O)NCCCCNC(C=C)CC(=O)O)cc1
InChIInChI=1S/C27H35N5O4/c1-2-22(18-26(35)36)30-16-6-7-17-31-24(33)14-15-25(34)32(19-20-8-4-3-5-9-20)23-12-10-21(11-13-23)27(28)29/h2-5,8-13,22,30H,1,6-7,14-19H2,(H3,28,29)(H,31,33)(H,35,36)
InChIKeyJZPDTXCHDNZXKE-UHFFFAOYSA-N
XLogP2.80
TPSA148.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 19742237
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide
CID 57167650
4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
CID 54094815
(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide
CID 159029340
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
N'-benzyl-N-pentyl-N'-phenylpropanediamide
CID 108951958
(2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 11754137
4-[benzyl(methyl)amino]benzenecarboximidamide;hydrochloride
CID 82240686
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid
CID 15391511
4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 25107636

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid?
The IUPAC name of 3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid (CID 67852842) is 3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid.
What is the SMILES notation for 3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid?
The canonical SMILES for 3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid is [H]/N=C(\N)c1ccc(N(Cc2ccccc2)C(=O)CCC(=O)NCCCCNC(C=C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid?
The InChIKey is JZPDTXCHDNZXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-2-22(18-26(35)36)30-16-6-7-17-31-24(33)14-15-25(34)32(19-20-8-4-3-5-9-20)23-12-10-21(11-13-23)27(28)29/h2-5,8-13,22,30H,1,6-7,14-19H2,(H3,28,29)(H,31,33)(H,35,36).
What are the key properties of 3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid?
3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid has a molecular weight of 493.61 g/mol, XLogP of 2.80, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid is sourced from PubChem (CID 67852842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).