[2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate

C22H35N5O7S — CID 21131885

IUPAC[2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(C)NC(=O)C(COC(=O)OC(C)C)NS(=O)(=O)CCCC)cc1
InChIInChI=1S/C22H35N5O7S/c1-5-6-11-35(31,32)27-18(13-33-22(30)34-14(2)3)21(29)26-15(4)20(28)25-12-16-7-9-17(10-8-16)19(23)24/h7-10,14-15,18,27H,5-6,11-13H2,1-4H3,(H3,23,24)(H,25,28)(H,26,29)
InChIKeyXAHJEVQJHMLMTC-UHFFFAOYSA-N
MW513.62 g/mol
LogP0.74
Rot. Bonds14

About [2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate

[2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate (PubChem CID 21131885) has the molecular formula C22H35N5O7S and a molecular weight of 513.62 g/mol. Its IUPAC name is [2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate.

Molecular Properties

Compound Name[2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate
PubChem CID21131885
Molecular FormulaC22H35N5O7S
Molecular Weight513.62 g/mol
Exact Mass513.23
IUPAC Name[2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(C)NC(=O)C(COC(=O)OC(C)C)NS(=O)(=O)CCCC)cc1
InChIInChI=1S/C22H35N5O7S/c1-5-6-11-35(31,32)27-18(13-33-22(30)34-14(2)3)21(29)26-15(4)20(28)25-12-16-7-9-17(10-8-16)19(23)24/h7-10,14-15,18,27H,5-6,11-13H2,1-4H3,(H3,23,24)(H,25,28)(H,26,29)
InChIKeyXAHJEVQJHMLMTC-UHFFFAOYSA-N
XLogP0.74
TPSA189.77 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide
CID 21131918
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen
CID 159038172
2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
CID 156851516
1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 59075490
3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid
CID 11249961
(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-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
methyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate
CID 139659403
2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide
CID 24953669
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
(2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen
CID 158810034

Frequently Asked Questions

What is the IUPAC name of [2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate?
The IUPAC name of [2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate (CID 21131885) is [2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate.
What is the SMILES notation for [2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate?
The canonical SMILES for [2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate is [H]/N=C(\N)c1ccc(CNC(=O)C(C)NC(=O)C(COC(=O)OC(C)C)NS(=O)(=O)CCCC)cc1.
What is the InChIKey of [2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate?
The InChIKey is XAHJEVQJHMLMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O7S/c1-5-6-11-35(31,32)27-18(13-33-22(30)34-14(2)3)21(29)26-15(4)20(28)25-12-16-7-9-17(10-8-16)19(23)24/h7-10,14-15,18,27H,5-6,11-13H2,1-4H3,(H3,23,24)(H,25,28)(H,26,29).
What are the key properties of [2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate?
[2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate has a molecular weight of 513.62 g/mol, XLogP of 0.74, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate is sourced from PubChem (CID 21131885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).