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

C75H91N7O11S — CID 89061682

IUPACbenzyl (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
SMILESC=CC[C@H](NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NC(=O)[C@@H](CCCCNC(=O)CC(C)(C)C)NC(=O)COc1ccc2ccccc2c1-c1c(OCCCc2ccccc2)ccc2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C75H91N7O11S/c1-10-25-61(72(87)92-47-53-28-15-12-16-29-53)81-71(86)60(36-23-44-78-73(76)82-94(88,89)69-50(3)49(2)68-56(51(69)4)41-42-75(8,9)93-68)80-70(85)59(35-21-22-43-77-64(83)46-74(5,6)7)79-65(84)48-91-63-40-38-55-32-18-20-34-58(55)67(63)66-57-33-19-17-31-54(57)37-39-62(66)90-45-24-30-52-26-13-11-14-27-52/h10-20,26-29,31-34,37-40,59-61H,1,21-25,30,35-36,41-48H2,2-9H3,(H,77,83)(H,79,84)(H,80,85)(H,81,86)(H3,76,78,82)/t59-,60-,61+/m1/s1
InChIKeyDMOVCVNSWIKHEC-RDXGUPPASA-N
MW1298.66 g/mol
LogP11.65
Rot. Bonds31

About 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

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 (PubChem CID 89061682) has the molecular formula C75H91N7O11S and a molecular weight of 1298.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID89061682
Molecular FormulaC75H91N7O11S
Molecular Weight1298.66 g/mol
Exact Mass1297.65
IUPAC Namebenzyl (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
SMILESC=CC[C@H](NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NC(=O)[C@@H](CCCCNC(=O)CC(C)(C)C)NC(=O)COc1ccc2ccccc2c1-c1c(OCCCc2ccccc2)ccc2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C75H91N7O11S/c1-10-25-61(72(87)92-47-53-28-15-12-16-29-53)81-71(86)60(36-23-44-78-73(76)82-94(88,89)69-50(3)49(2)68-56(51(69)4)41-42-75(8,9)93-68)80-70(85)59(35-21-22-43-77-64(83)46-74(5,6)7)79-65(84)48-91-63-40-38-55-32-18-20-34-58(55)67(63)66-57-33-19-17-31-54(57)37-39-62(66)90-45-24-30-52-26-13-11-14-27-52/h10-20,26-29,31-34,37-40,59-61H,1,21-25,30,35-36,41-48H2,2-9H3,(H,77,83)(H,79,84)(H,80,85)(H,81,86)(H3,76,78,82)/t59-,60-,61+/m1/s1
InChIKeyDMOVCVNSWIKHEC-RDXGUPPASA-N
XLogP11.65
TPSA254.94 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001298.66
LogP ≤ 511.65
H-Bond Donors ≤ 56
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

benzyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-phenyl-2-(2-propylphenyl)ethoxy]carbonylamino]pentanoyl]amino]pent-4-enoate
CID 70323489
methyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-[1-[2-[(E)-3-phenylprop-2-enoxy]-7,8-dihydronaphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 89061618
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
benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane
CID 157096300
tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 131721787
benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate
CID 46885119
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
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
(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 71512939
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
[(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride
CID 159866330
(2S)-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-2-[[(2S)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 56666517

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[C@H](NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NC(=O)[C@@H](CCCCNC(=O)CC(C)(C)C)NC(=O)COc1ccc2ccccc2c1-c1c(OCCCc2ccccc2)ccc2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is DMOVCVNSWIKHEC-RDXGUPPASA-N. The full InChI is InChI=1S/C75H91N7O11S/c1-10-25-61(72(87)92-47-53-28-15-12-16-29-53)81-71(86)60(36-23-44-78-73(76)82-94(88,89)69-50(3)49(2)68-56(51(69)4)41-42-75(8,9)93-68)80-70(85)59(35-21-22-43-77-64(83)46-74(5,6)7)79-65(84)48-91-63-40-38-55-32-18-20-34-58(55)67(63)66-57-33-19-17-31-54(57)37-39-62(66)90-45-24-30-52-26-13-11-14-27-52/h10-20,26-29,31-34,37-40,59-61H,1,21-25,30,35-36,41-48H2,2-9H3,(H,77,83)(H,79,84)(H,80,85)(H,81,86)(H3,76,78,82)/t59-,60-,61+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1298.66 g/mol, XLogP of 11.65, 31 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89061682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).