tert-butyl (4R)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate

C34H42N6O9S — CID 143015803

IUPACtert-butyl (4R)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CCc2ccc(O)cc2)NS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C34H42N6O9S/c1-34(2,3)49-30(42)19-18-28(32(43)37-20-23-4-11-25(12-5-23)31(35)36)38-33(44)29(17-10-22-8-15-27(41)16-9-22)39-50(47,48)21-24-6-13-26(14-7-24)40(45)46/h4-9,11-16,28-29,39,41H,10,17-21H2,1-3H3,(H3,35,36)(H,37,43)(H,38,44)/t28-,29-/m1/s1
InChIKeyLZFLFWJVPOMTLJ-FQLXRVMXSA-N
MW710.81 g/mol
LogP2.93
Rot. Bonds17

About tert-butyl (4R)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate

tert-butyl (4R)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate (PubChem CID 143015803) has the molecular formula C34H42N6O9S and a molecular weight of 710.81 g/mol. Its IUPAC name is tert-butyl (4R)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate
PubChem CID143015803
Molecular FormulaC34H42N6O9S
Molecular Weight710.81 g/mol
Exact Mass710.27
IUPAC Nametert-butyl (4R)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CCc2ccc(O)cc2)NS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C34H42N6O9S/c1-34(2,3)49-30(42)19-18-28(32(43)37-20-23-4-11-25(12-5-23)31(35)36)38-33(44)29(17-10-22-8-15-27(41)16-9-22)39-50(47,48)21-24-6-13-26(14-7-24)40(45)46/h4-9,11-16,28-29,39,41H,10,17-21H2,1-3H3,(H3,35,36)(H,37,43)(H,38,44)/t28-,29-/m1/s1
InChIKeyLZFLFWJVPOMTLJ-FQLXRVMXSA-N
XLogP2.93
TPSA243.91 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.81
LogP ≤ 52.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate
CID 11251093
(4S)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-2-[(3-nitrophenyl)methylsulfonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 11479217
2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide
CID 24953669
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
2-[[2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-phenylbutanamide
CID 72946951
(2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide
CID 24995153
3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid
CID 11249961
(2S)-2-[[(2R,3R)-2-(benzylsulfonylamino)-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide
CID 24851685
3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide
CID 24956173
2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid
CID 58834153
benzyl (4S)-5-[[4-[(acetyloxyamino)-aminomethyl]phenyl]methylamino]-4-[[(2R)-2-(benzylsulfonylamino)-4-phenylbutanoyl]amino]-5-oxopentanoate
CID 88899331
benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate
CID 10675734

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (4R)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate (CID 143015803) is tert-butyl (4R)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4R)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4R)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CCc2ccc(O)cc2)NS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of tert-butyl (4R)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate?
The InChIKey is LZFLFWJVPOMTLJ-FQLXRVMXSA-N. The full InChI is InChI=1S/C34H42N6O9S/c1-34(2,3)49-30(42)19-18-28(32(43)37-20-23-4-11-25(12-5-23)31(35)36)38-33(44)29(17-10-22-8-15-27(41)16-9-22)39-50(47,48)21-24-6-13-26(14-7-24)40(45)46/h4-9,11-16,28-29,39,41H,10,17-21H2,1-3H3,(H3,35,36)(H,37,43)(H,38,44)/t28-,29-/m1/s1.
What are the key properties of tert-butyl (4R)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate?
tert-butyl (4R)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate has a molecular weight of 710.81 g/mol, XLogP of 2.93, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 143015803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).