tert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate

C24H39N7O7S — CID 100993151

IUPACtert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate
SMILES[H]/N=C(\N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)OC(C)(C)C)NS(=O)(=O)Cc2ccccc2)C1O
InChIInChI=1S/C24H39N7O7S/c1-24(2,3)38-23(35)27-12-11-17(30-39(36,37)15-16-8-5-4-6-9-16)20(33)28-14-19(32)29-18-10-7-13-31(21(18)34)22(25)26/h4-6,8-9,17-18,21,30,34H,7,10-15H2,1-3H3,(H3,25,26)(H,27,35)(H,28,33)(H,29,32)/t17-,18+,21?/m1/s1
InChIKeyWNWUKCAMIBLPCW-IZKAZRHKSA-N
MW569.69 g/mol
LogP-0.70
Rot. Bonds11

About tert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate

tert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate (PubChem CID 100993151) has the molecular formula C24H39N7O7S and a molecular weight of 569.69 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate
PubChem CID100993151
Molecular FormulaC24H39N7O7S
Molecular Weight569.69 g/mol
Exact Mass569.26
IUPAC Nametert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate
SMILES[H]/N=C(\N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)OC(C)(C)C)NS(=O)(=O)Cc2ccccc2)C1O
InChIInChI=1S/C24H39N7O7S/c1-24(2,3)38-23(35)27-12-11-17(30-39(36,37)15-16-8-5-4-6-9-16)20(33)28-14-19(32)29-18-10-7-13-31(21(18)34)22(25)26/h4-6,8-9,17-18,21,30,34H,7,10-15H2,1-3H3,(H3,25,26)(H,27,35)(H,28,33)(H,29,32)/t17-,18+,21?/m1/s1
InChIKeyWNWUKCAMIBLPCW-IZKAZRHKSA-N
XLogP-0.70
TPSA216.04 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 5-0.70
H-Bond Donors ≤ 57
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-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide
CID 10257345
3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide
CID 100980382
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate
CID 24995156
benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
(2S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-3-hydroxy-2-(2-phenylethylcarbamoylamino)propanoyl]-2,5-dihydropyrrole-2-carboxamide
CID 59904390
benzyl 2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 91450223
benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate
CID 54099227
benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 11113569
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide
CID 67766779
2-[5-(benzylsulfonylamino)-3-(methoxymethyl)-2,6-dioxopyrimidin-1-yl]-N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)acetamide
CID 15886690

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate (CID 100993151) is tert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate is [H]/N=C(\N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)OC(C)(C)C)NS(=O)(=O)Cc2ccccc2)C1O.
What is the InChIKey of tert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate?
The InChIKey is WNWUKCAMIBLPCW-IZKAZRHKSA-N. The full InChI is InChI=1S/C24H39N7O7S/c1-24(2,3)38-23(35)27-12-11-17(30-39(36,37)15-16-8-5-4-6-9-16)20(33)28-14-19(32)29-18-10-7-13-31(21(18)34)22(25)26/h4-6,8-9,17-18,21,30,34H,7,10-15H2,1-3H3,(H3,25,26)(H,27,35)(H,28,33)(H,29,32)/t17-,18+,21?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate?
tert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate has a molecular weight of 569.69 g/mol, XLogP of -0.70, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 100993151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).