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

C64H71N5O10S — CID 89061618

IUPACmethyl (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
SMILESC=CCOc1ccc(C[C@H](NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CCC(C)(C)O3)NC(=O)COc2ccc3ccccc3c2-c2c(OC/C=C/c3ccccc3)ccc3c2CCC=C3)C(=O)OC)cc1
InChIInChI=1S/C64H71N5O10S/c1-8-37-76-48-30-26-45(27-31-48)39-53(62(72)75-7)68-61(71)52(25-16-36-66-63(65)69-80(73,74)60-42(3)41(2)59-49(43(60)4)34-35-64(5,6)79-59)67-56(70)40-78-55-33-29-47-22-13-15-24-51(47)58(55)57-50-23-14-12-21-46(50)28-32-54(57)77-38-17-20-44-18-10-9-11-19-44/h8-13,15,17-22,24,26-33,52-53H,1,14,16,23,25,34-40H2,2-7H3,(H,67,70)(H,68,71)(H3,65,66,69)/b20-17+/t52-,53+/m1/s1
InChIKeyJLULWEQKGOHZPN-MIYNCBLJSA-N
MW1102.36 g/mol
LogP9.99
Rot. Bonds23

About 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

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 (PubChem CID 89061618) has the molecular formula C64H71N5O10S and a molecular weight of 1102.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID89061618
Molecular FormulaC64H71N5O10S
Molecular Weight1102.36 g/mol
Exact Mass1101.49
IUPAC Namemethyl (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
SMILESC=CCOc1ccc(C[C@H](NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CCC(C)(C)O3)NC(=O)COc2ccc3ccccc3c2-c2c(OC/C=C/c3ccccc3)ccc3c2CCC=C3)C(=O)OC)cc1
InChIInChI=1S/C64H71N5O10S/c1-8-37-76-48-30-26-45(27-31-48)39-53(62(72)75-7)68-61(71)52(25-16-36-66-63(65)69-80(73,74)60-42(3)41(2)59-49(43(60)4)34-35-64(5,6)79-59)67-56(70)40-78-55-33-29-47-22-13-15-24-51(47)58(55)57-50-23-14-12-21-46(50)28-32-54(57)77-38-17-20-44-18-10-9-11-19-44/h8-13,15,17-22,24,26-33,52-53H,1,14,16,23,25,34-40H2,2-7H3,(H,67,70)(H,68,71)(H3,65,66,69)/b20-17+/t52-,53+/m1/s1
InChIKeyJLULWEQKGOHZPN-MIYNCBLJSA-N
XLogP9.99
TPSA205.97 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.36
LogP ≤ 59.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOc1ccc(C[C@H](NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CCC(C)(C)O3)NC(=O)COc2ccc3ccccc3c2-c2c(OC/C=C/c3ccccc3)ccc3c2CCC=C3)C(=O)OC)cc1.
What is the InChIKey of 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?
The InChIKey is JLULWEQKGOHZPN-MIYNCBLJSA-N. The full InChI is InChI=1S/C64H71N5O10S/c1-8-37-76-48-30-26-45(27-31-48)39-53(62(72)75-7)68-61(71)52(25-16-36-66-63(65)69-80(73,74)60-42(3)41(2)59-49(43(60)4)34-35-64(5,6)79-59)67-56(70)40-78-55-33-29-47-22-13-15-24-51(47)58(55)57-50-23-14-12-21-46(50)28-32-54(57)77-38-17-20-44-18-10-9-11-19-44/h8-13,15,17-22,24,26-33,52-53H,1,14,16,23,25,34-40H2,2-7H3,(H,67,70)(H,68,71)(H3,65,66,69)/b20-17+/t52-,53+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1102.36 g/mol, XLogP of 9.99, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89061618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).