2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide

C18H29N5O5S — CID 21131918

IUPAC2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(C)NC(=O)C(CO)NS(=O)(=O)CCCC)cc1
InChIInChI=1S/C18H29N5O5S/c1-3-4-9-29(27,28)23-15(11-24)18(26)22-12(2)17(25)21-10-13-5-7-14(8-6-13)16(19)20/h5-8,12,15,23-24H,3-4,9-11H2,1-2H3,(H3,19,20)(H,21,25)(H,22,26)
InChIKeyGDNHYCQJIXDFDC-UHFFFAOYSA-N
MW427.53 g/mol
LogP-0.83
Rot. Bonds12

About 2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide

2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide (PubChem CID 21131918) has the molecular formula C18H29N5O5S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide.

Molecular Properties

Compound Name2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide
PubChem CID21131918
Molecular FormulaC18H29N5O5S
Molecular Weight427.53 g/mol
Exact Mass427.19
IUPAC Name2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(C)NC(=O)C(CO)NS(=O)(=O)CCCC)cc1
InChIInChI=1S/C18H29N5O5S/c1-3-4-9-29(27,28)23-15(11-24)18(26)22-12(2)17(25)21-10-13-5-7-14(8-6-13)16(19)20/h5-8,12,15,23-24H,3-4,9-11H2,1-2H3,(H3,19,20)(H,21,25)(H,22,26)
InChIKeyGDNHYCQJIXDFDC-UHFFFAOYSA-N
XLogP-0.83
TPSA174.47 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 5-0.83
H-Bond Donors ≤ 56
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

[(2R)-2-(butylsulfonylamino)-3-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate
CID 10118509
[2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate
CID 21131885
2-[[2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-phenylbutanamide
CID 72946951
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen
CID 159038172
1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 59075490
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
CID 156851516
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide
CID 24953669
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide
CID 58594894
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide
CID 147649083
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide
CID 58594981

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide?
The IUPAC name of 2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide (CID 21131918) is 2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide.
What is the SMILES notation for 2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide?
The canonical SMILES for 2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide is [H]/N=C(\N)c1ccc(CNC(=O)C(C)NC(=O)C(CO)NS(=O)(=O)CCCC)cc1.
What is the InChIKey of 2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide?
The InChIKey is GDNHYCQJIXDFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O5S/c1-3-4-9-29(27,28)23-15(11-24)18(26)22-12(2)17(25)21-10-13-5-7-14(8-6-13)16(19)20/h5-8,12,15,23-24H,3-4,9-11H2,1-2H3,(H3,19,20)(H,21,25)(H,22,26).
What are the key properties of 2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide?
2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide has a molecular weight of 427.53 g/mol, XLogP of -0.83, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide is sourced from PubChem (CID 21131918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).