[4-[4-[[(2S)-2-(3-carbamimidoylanilino)-3-pyridin-4-ylpropanoyl]amino]phenyl]-2-pyridinyl] carbamate

C27H25N7O3 — CID 70081545

IUPAC[4-[4-[[(2S)-2-(3-carbamimidoylanilino)-3-pyridin-4-ylpropanoyl]amino]phenyl]-2-pyridinyl] carbamate
SMILES[H]/N=C(\N)c1cccc(N[C@@H](Cc2ccncc2)C(=O)Nc2ccc(-c3ccnc(OC(N)=O)c3)cc2)c1
InChIInChI=1S/C27H25N7O3/c28-25(29)20-2-1-3-22(15-20)33-23(14-17-8-11-31-12-9-17)26(35)34-21-6-4-18(5-7-21)19-10-13-32-24(16-19)37-27(30)36/h1-13,15-16,23,33H,14H2,(H3,28,29)(H2,30,36)(H,34,35)/t23-/m0/s1
InChIKeySLZPZHCSRSKHPF-QHCPKHFHSA-N
MW495.54 g/mol
LogP3.55
Rot. Bonds9

About [4-[4-[[(2S)-2-(3-carbamimidoylanilino)-3-pyridin-4-ylpropanoyl]amino]phenyl]-2-pyridinyl] carbamate

[4-[4-[[(2S)-2-(3-carbamimidoylanilino)-3-pyridin-4-ylpropanoyl]amino]phenyl]-2-pyridinyl] carbamate (PubChem CID 70081545) has the molecular formula C27H25N7O3 and a molecular weight of 495.54 g/mol. Its IUPAC name is [4-[4-[[(2S)-2-(3-carbamimidoylanilino)-3-pyridin-4-ylpropanoyl]amino]phenyl]-2-pyridinyl] carbamate.

Molecular Properties

Compound Name[4-[4-[[(2S)-2-(3-carbamimidoylanilino)-3-pyridin-4-ylpropanoyl]amino]phenyl]-2-pyridinyl] carbamate
PubChem CID70081545
Molecular FormulaC27H25N7O3
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC Name[4-[4-[[(2S)-2-(3-carbamimidoylanilino)-3-pyridin-4-ylpropanoyl]amino]phenyl]-2-pyridinyl] carbamate
SMILES[H]/N=C(\N)c1cccc(N[C@@H](Cc2ccncc2)C(=O)Nc2ccc(-c3ccnc(OC(N)=O)c3)cc2)c1
InChIInChI=1S/C27H25N7O3/c28-25(29)20-2-1-3-22(15-20)33-23(14-17-8-11-31-12-9-17)26(35)34-21-6-4-18(5-7-21)19-10-13-32-24(16-19)37-27(30)36/h1-13,15-16,23,33H,14H2,(H3,28,29)(H2,30,36)(H,34,35)/t23-/m0/s1
InChIKeySLZPZHCSRSKHPF-QHCPKHFHSA-N
XLogP3.55
TPSA169.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295
2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide
CID 143157334
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 70081882
2-ethanimidoyl-N-phenyl-N'-(3-pyridin-4-ylphenyl)propanediamide
CID 176781456
(2S)-2-(3-carbamimidoylanilino)pentanedioic acid
CID 151710941
(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
CID 70081521
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
1-[3-(aminomethyl)phenyl]-3-(3-carbamimidoylphenyl)urea
CID 143111767
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
CID 59110673
(4-carbamimidoyl-2-pyridinyl) 2-chloroacetate
CID 88937782
3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid
CID 67827969

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(2S)-2-(3-carbamimidoylanilino)-3-pyridin-4-ylpropanoyl]amino]phenyl]-2-pyridinyl] carbamate?
The IUPAC name of [4-[4-[[(2S)-2-(3-carbamimidoylanilino)-3-pyridin-4-ylpropanoyl]amino]phenyl]-2-pyridinyl] carbamate (CID 70081545) is [4-[4-[[(2S)-2-(3-carbamimidoylanilino)-3-pyridin-4-ylpropanoyl]amino]phenyl]-2-pyridinyl] carbamate.
What is the SMILES notation for [4-[4-[[(2S)-2-(3-carbamimidoylanilino)-3-pyridin-4-ylpropanoyl]amino]phenyl]-2-pyridinyl] carbamate?
The canonical SMILES for [4-[4-[[(2S)-2-(3-carbamimidoylanilino)-3-pyridin-4-ylpropanoyl]amino]phenyl]-2-pyridinyl] carbamate is [H]/N=C(\N)c1cccc(N[C@@H](Cc2ccncc2)C(=O)Nc2ccc(-c3ccnc(OC(N)=O)c3)cc2)c1.
What is the InChIKey of [4-[4-[[(2S)-2-(3-carbamimidoylanilino)-3-pyridin-4-ylpropanoyl]amino]phenyl]-2-pyridinyl] carbamate?
The InChIKey is SLZPZHCSRSKHPF-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25N7O3/c28-25(29)20-2-1-3-22(15-20)33-23(14-17-8-11-31-12-9-17)26(35)34-21-6-4-18(5-7-21)19-10-13-32-24(16-19)37-27(30)36/h1-13,15-16,23,33H,14H2,(H3,28,29)(H2,30,36)(H,34,35)/t23-/m0/s1.
What are the key properties of [4-[4-[[(2S)-2-(3-carbamimidoylanilino)-3-pyridin-4-ylpropanoyl]amino]phenyl]-2-pyridinyl] carbamate?
[4-[4-[[(2S)-2-(3-carbamimidoylanilino)-3-pyridin-4-ylpropanoyl]amino]phenyl]-2-pyridinyl] carbamate has a molecular weight of 495.54 g/mol, XLogP of 3.55, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(2S)-2-(3-carbamimidoylanilino)-3-pyridin-4-ylpropanoyl]amino]phenyl]-2-pyridinyl] carbamate is sourced from PubChem (CID 70081545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).