tert-butyl N-[(3S,6S)-3-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-6-yl]carbamate

C46H61N9O10S — CID 54134295

IUPACtert-butyl N-[(3S,6S)-3-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-6-yl]carbamate
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H]2CCN3CC[C@](Cc4ccccc4)(NC(=O)OC(C)(C)C)C(=O)N23)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C46H61N9O10S/c1-28-29(2)38(30(3)34-20-22-45(7,8)64-37(28)34)66(62,63)52-42(47)48-24-12-15-35(39(56)49-32-16-18-33(19-17-32)55(60)61)50-40(57)36-21-25-53-26-23-46(41(58)54(36)53,27-31-13-10-9-11-14-31)51-43(59)65-44(4,5)6/h9-11,13-14,16-19,35-36H,12,15,20-27H2,1-8H3,(H,49,56)(H,50,57)(H,51,59)(H3,47,48,52)/t35-,36-,46+/m0/s1
InChIKeyNWONGKWPLYJNBY-FGXAZZENSA-N
MW932.11 g/mol
LogP4.85
Rot. Bonds14

About tert-butyl N-[(3S,6S)-3-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-6-yl]carbamate

tert-butyl N-[(3S,6S)-3-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-6-yl]carbamate (PubChem CID 54134295) has the molecular formula C46H61N9O10S and a molecular weight of 932.11 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S)-3-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6S)-3-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-6-yl]carbamate
PubChem CID54134295
Molecular FormulaC46H61N9O10S
Molecular Weight932.11 g/mol
Exact Mass931.43
IUPAC Nametert-butyl N-[(3S,6S)-3-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-6-yl]carbamate
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H]2CCN3CC[C@](Cc4ccccc4)(NC(=O)OC(C)(C)C)C(=O)N23)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C46H61N9O10S/c1-28-29(2)38(30(3)34-20-22-45(7,8)64-37(28)34)66(62,63)52-42(47)48-24-12-15-35(39(56)49-32-16-18-33(19-17-32)55(60)61)50-40(57)36-21-25-53-26-23-46(41(58)54(36)53,27-31-13-10-9-11-14-31)51-43(59)65-44(4,5)6/h9-11,13-14,16-19,35-36H,12,15,20-27H2,1-8H3,(H,49,56)(H,50,57)(H,51,59)(H3,47,48,52)/t35-,36-,46+/m0/s1
InChIKeyNWONGKWPLYJNBY-FGXAZZENSA-N
XLogP4.85
TPSA257.00 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.11
LogP ≤ 54.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze tert-butyl N-[(3S,6S)-3-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-methylanilino)-1-oxopentan-2-yl]carbamate
CID 69486412
tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 131721787
tert-butyl N-[(2S)-1-[[(3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56663039
2-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]acetic acid
CID 101454109
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15021807
4-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylic acid
CID 142766143
tert-butyl N-[(2S)-1-[[(2S,3R)-1-[[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 56676750
(2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 118222313
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide
CID 122577394
5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
CID 53396252
[4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 122577509
(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(5-benzyl-6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid
CID 69044542

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S)-3-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6S)-3-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-6-yl]carbamate (CID 54134295) is tert-butyl N-[(3S,6S)-3-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6S)-3-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6S)-3-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-6-yl]carbamate is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H]2CCN3CC[C@](Cc4ccccc4)(NC(=O)OC(C)(C)C)C(=O)N23)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c2c1OC(C)(C)CC2.
What is the InChIKey of tert-butyl N-[(3S,6S)-3-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-6-yl]carbamate?
The InChIKey is NWONGKWPLYJNBY-FGXAZZENSA-N. The full InChI is InChI=1S/C46H61N9O10S/c1-28-29(2)38(30(3)34-20-22-45(7,8)64-37(28)34)66(62,63)52-42(47)48-24-12-15-35(39(56)49-32-16-18-33(19-17-32)55(60)61)50-40(57)36-21-25-53-26-23-46(41(58)54(36)53,27-31-13-10-9-11-14-31)51-43(59)65-44(4,5)6/h9-11,13-14,16-19,35-36H,12,15,20-27H2,1-8H3,(H,49,56)(H,50,57)(H,51,59)(H3,47,48,52)/t35-,36-,46+/m0/s1.
What are the key properties of tert-butyl N-[(3S,6S)-3-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-6-yl]carbamate?
tert-butyl N-[(3S,6S)-3-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-6-yl]carbamate has a molecular weight of 932.11 g/mol, XLogP of 4.85, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6S)-3-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-6-yl]carbamate is sourced from PubChem (CID 54134295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).