benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate

C28H44N8O7S — CID 67746098

IUPACbenzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate
SMILES[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)N2CCOCC2)C(=O)N(CCNC(=O)OCc2ccccc2)C2CC2)C1
InChIInChI=1S/C28H44N8O7S/c29-27(30)34-11-4-7-22(19-34)18-32-25(37)17-24(33-44(40,41)35-13-15-42-16-14-35)26(38)36(23-8-9-23)12-10-31-28(39)43-20-21-5-2-1-3-6-21/h1-3,5-6,22-24,33H,4,7-20H2,(H3,29,30)(H,31,39)(H,32,37)/t22-,24-/m0/s1
InChIKeyWDZBUXHZSLEDIG-UPVQGACJSA-N
MW636.78 g/mol
LogP-0.45
Rot. Bonds14

About benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate

benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate (PubChem CID 67746098) has the molecular formula C28H44N8O7S and a molecular weight of 636.78 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate
PubChem CID67746098
Molecular FormulaC28H44N8O7S
Molecular Weight636.78 g/mol
Exact Mass636.31
IUPAC Namebenzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate
SMILES[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)N2CCOCC2)C(=O)N(CCNC(=O)OCc2ccccc2)C2CC2)C1
InChIInChI=1S/C28H44N8O7S/c29-27(30)34-11-4-7-22(19-34)18-32-25(37)17-24(33-44(40,41)35-13-15-42-16-14-35)26(38)36(23-8-9-23)12-10-31-28(39)43-20-21-5-2-1-3-6-21/h1-3,5-6,22-24,33H,4,7-20H2,(H3,29,30)(H,31,39)(H,32,37)/t22-,24-/m0/s1
InChIKeyWDZBUXHZSLEDIG-UPVQGACJSA-N
XLogP-0.45
TPSA199.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.78
LogP ≤ 5-0.45
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

acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67734289
benzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 139656024
2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 67746230
2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 67746073
(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67734294
2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 70049996
ethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid
CID 158255939
3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid
CID 67746314
ethyl 3-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 54464423
2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid
CID 57144067
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247
propan-2-yl 3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 143244812

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate (CID 67746098) is benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate is [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)N2CCOCC2)C(=O)N(CCNC(=O)OCc2ccccc2)C2CC2)C1.
What is the InChIKey of benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate?
The InChIKey is WDZBUXHZSLEDIG-UPVQGACJSA-N. The full InChI is InChI=1S/C28H44N8O7S/c29-27(30)34-11-4-7-22(19-34)18-32-25(37)17-24(33-44(40,41)35-13-15-42-16-14-35)26(38)36(23-8-9-23)12-10-31-28(39)43-20-21-5-2-1-3-6-21/h1-3,5-6,22-24,33H,4,7-20H2,(H3,29,30)(H,31,39)(H,32,37)/t22-,24-/m0/s1.
What are the key properties of benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate?
benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate has a molecular weight of 636.78 g/mol, XLogP of -0.45, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate is sourced from PubChem (CID 67746098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).