tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexanoylamino]pentanoate

C36H57N5O10S — CID 59287890

IUPACtert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexanoylamino]pentanoate
SMILESC=CC(=O)OCCOC(=O)NCCCCCC(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)OC(C)(C)C
InChIInChI=1S/C36H57N5O10S/c1-10-29(43)48-21-22-49-34(45)39-19-13-11-12-16-28(42)40-27(32(44)51-35(5,6)7)15-14-20-38-33(37)41-52(46,47)31-24(3)23(2)30-26(25(31)4)17-18-36(8,9)50-30/h10,27H,1,11-22H2,2-9H3,(H,39,45)(H,40,42)(H3,37,38,41)/t27-/m0/s1
InChIKeyCKAXCLMYPAQIPQ-MHZLTWQESA-N
MW751.94 g/mol
LogP3.93
Rot. Bonds18

About tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexanoylamino]pentanoate

tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexanoylamino]pentanoate (PubChem CID 59287890) has the molecular formula C36H57N5O10S and a molecular weight of 751.94 g/mol. Its IUPAC name is tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexanoylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexanoylamino]pentanoate
PubChem CID59287890
Molecular FormulaC36H57N5O10S
Molecular Weight751.94 g/mol
Exact Mass751.38
IUPAC Nametert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexanoylamino]pentanoate
SMILESC=CC(=O)OCCOC(=O)NCCCCCC(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)OC(C)(C)C
InChIInChI=1S/C36H57N5O10S/c1-10-29(43)48-21-22-49-34(45)39-19-13-11-12-16-28(42)40-27(32(44)51-35(5,6)7)15-14-20-38-33(37)41-52(46,47)31-24(3)23(2)30-26(25(31)4)17-18-36(8,9)50-30/h10,27H,1,11-22H2,2-9H3,(H,39,45)(H,40,42)(H3,37,38,41)/t27-/m0/s1
InChIKeyCKAXCLMYPAQIPQ-MHZLTWQESA-N
XLogP3.93
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.94
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexanoylamino]pentanoate with MolForge

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Related Compounds

2-[[6-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-[[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyloxy]ethyl prop-2-enoate;tert-butyl acetate;2-methoxyethyl carbamate;prop-2-enal
CID 143667086
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)-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
methyl (2S)-2-[[(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]pent-4-enoate
CID 58560398
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
(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
tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride
CID 139211087
benzyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[(2R)-6-(3,3-dimethylbutanoylamino)-2-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pentanoyl]amino]pent-4-enoate
CID 89061682
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 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate
CID 11249691
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid
CID 59105869
tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate
CID 91000277

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexanoylamino]pentanoate?
The IUPAC name of tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexanoylamino]pentanoate (CID 59287890) is tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexanoylamino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexanoylamino]pentanoate?
The canonical SMILES for tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexanoylamino]pentanoate is C=CC(=O)OCCOC(=O)NCCCCCC(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexanoylamino]pentanoate?
The InChIKey is CKAXCLMYPAQIPQ-MHZLTWQESA-N. The full InChI is InChI=1S/C36H57N5O10S/c1-10-29(43)48-21-22-49-34(45)39-19-13-11-12-16-28(42)40-27(32(44)51-35(5,6)7)15-14-20-38-33(37)41-52(46,47)31-24(3)23(2)30-26(25(31)4)17-18-36(8,9)50-30/h10,27H,1,11-22H2,2-9H3,(H,39,45)(H,40,42)(H3,37,38,41)/t27-/m0/s1.
What are the key properties of tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexanoylamino]pentanoate?
tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexanoylamino]pentanoate has a molecular weight of 751.94 g/mol, XLogP of 3.93, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexanoylamino]pentanoate is sourced from PubChem (CID 59287890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).