(2S,3R)-3-[2-[3-[[2-[4-[4-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-[[2-[4-[6-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-(diethylaminomethyl)-3-pyridinyl]-3-fluoro-6-methoxy-2-pyridinyl]ethyl-propan-2-ylamino]methyl]phenyl]-6-methoxy-2-pyridinyl]ethyl-ethylamino]methyl]-4-(5-cyano-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C100H115FN8O12 — CID 130294442

IUPAC(2S,3R)-3-[2-[3-[[2-[4-[4-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-[[2-[4-[6-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-(diethylaminomethyl)-3-pyridinyl]-3-fluoro-6-methoxy-2-pyridinyl]ethyl-propan-2-ylamino]methyl]phenyl]-6-methoxy-2-pyridinyl]ethyl-ethylamino]methyl]-4-(5-cyano-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCCN(CCc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN(CCc2nc(OC)cc(-c3ccc(C4CCc5ccc(C(C6CC6)[C@H](C)C(=O)O)cc5O4)nc3CN(CC)CC)c2F)C(C)C)cc(OC)n1)Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(OC)ncc1C#N
InChIInChI=1S/C100H115FN8O12/c1-12-107(13-2)56-84-79(34-35-82(105-84)87-38-31-63-17-26-71(48-90(63)121-87)96(66-22-23-66)60(8)100(114)115)81-51-93(118-11)106-83(97(81)101)40-42-109(57(4)5)55-74-44-67(85-36-29-61-15-24-69(46-88(61)119-85)94(64-18-19-64)58(6)98(110)111)27-32-77(74)72-45-76(104-92(49-72)117-10)39-41-108(14-3)54-73-43-68(28-33-78(73)80-50-91(116-9)103-53-75(80)52-102)86-37-30-62-16-25-70(47-89(62)120-86)95(65-20-21-65)59(7)99(112)113/h15-17,24-28,32-35,43-51,53,57-60,64-66,85-87,94-96H,12-14,18-23,29-31,36-42,54-56H2,1-11H3,(H,110,111)(H,112,113)(H,114,115)/t58-,59-,60-,85?,86?,87?,94-,95-,96?/m0/s1
InChIKeyZJWOAGWWVBAWRP-WFSQCBAQSA-N
MW1640.06 g/mol
LogP19.51
Rot. Bonds37

About (2S,3R)-3-[2-[3-[[2-[4-[4-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-[[2-[4-[6-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-(diethylaminomethyl)-3-pyridinyl]-3-fluoro-6-methoxy-2-pyridinyl]ethyl-propan-2-ylamino]methyl]phenyl]-6-methoxy-2-pyridinyl]ethyl-ethylamino]methyl]-4-(5-cyano-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[2-[3-[[2-[4-[4-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-[[2-[4-[6-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-(diethylaminomethyl)-3-pyridinyl]-3-fluoro-6-methoxy-2-pyridinyl]ethyl-propan-2-ylamino]methyl]phenyl]-6-methoxy-2-pyridinyl]ethyl-ethylamino]methyl]-4-(5-cyano-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 130294442) has the molecular formula C100H115FN8O12 and a molecular weight of 1640.06 g/mol. Its IUPAC name is (2S,3R)-3-[2-[3-[[2-[4-[4-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-[[2-[4-[6-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-(diethylaminomethyl)-3-pyridinyl]-3-fluoro-6-methoxy-2-pyridinyl]ethyl-propan-2-ylamino]methyl]phenyl]-6-methoxy-2-pyridinyl]ethyl-ethylamino]methyl]-4-(5-cyano-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-[3-[[2-[4-[4-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-[[2-[4-[6-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-(diethylaminomethyl)-3-pyridinyl]-3-fluoro-6-methoxy-2-pyridinyl]ethyl-propan-2-ylamino]methyl]phenyl]-6-methoxy-2-pyridinyl]ethyl-ethylamino]methyl]-4-(5-cyano-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID130294442
Molecular FormulaC100H115FN8O12
Molecular Weight1640.06 g/mol
Exact Mass1638.86
IUPAC Name(2S,3R)-3-[2-[3-[[2-[4-[4-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-[[2-[4-[6-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-(diethylaminomethyl)-3-pyridinyl]-3-fluoro-6-methoxy-2-pyridinyl]ethyl-propan-2-ylamino]methyl]phenyl]-6-methoxy-2-pyridinyl]ethyl-ethylamino]methyl]-4-(5-cyano-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCCN(CCc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN(CCc2nc(OC)cc(-c3ccc(C4CCc5ccc(C(C6CC6)[C@H](C)C(=O)O)cc5O4)nc3CN(CC)CC)c2F)C(C)C)cc(OC)n1)Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(OC)ncc1C#N
InChIInChI=1S/C100H115FN8O12/c1-12-107(13-2)56-84-79(34-35-82(105-84)87-38-31-63-17-26-71(48-90(63)121-87)96(66-22-23-66)60(8)100(114)115)81-51-93(118-11)106-83(97(81)101)40-42-109(57(4)5)55-74-44-67(85-36-29-61-15-24-69(46-88(61)119-85)94(64-18-19-64)58(6)98(110)111)27-32-77(74)72-45-76(104-92(49-72)117-10)39-41-108(14-3)54-73-43-68(28-33-78(73)80-50-91(116-9)103-53-75(80)52-102)86-37-30-62-16-25-70(47-89(62)120-86)95(65-20-21-65)59(7)99(112)113/h15-17,24-28,32-35,43-51,53,57-60,64-66,85-87,94-96H,12-14,18-23,29-31,36-42,54-56H2,1-11H3,(H,110,111)(H,112,113)(H,114,115)/t58-,59-,60-,85?,86?,87?,94-,95-,96?/m0/s1
InChIKeyZJWOAGWWVBAWRP-WFSQCBAQSA-N
XLogP19.51
TPSA252.35 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds37
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001640.06
LogP ≤ 519.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze (2S,3R)-3-[2-[3-[[2-[4-[4-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-[[2-[4-[6-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-(diethylaminomethyl)-3-pyridinyl]-3-fluoro-6-methoxy-2-pyridinyl]ethyl-propan-2-ylamino]methyl]phenyl]-6-methoxy-2-pyridinyl]ethyl-ethylamino]methyl]-4-(5-cyano-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-[3-[[2-[4-[4-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-[[2-[4-[6-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-(diethylaminomethyl)-3-pyridinyl]-3-fluoro-6-methoxy-2-pyridinyl]ethyl-propan-2-ylamino]methyl]phenyl]-6-methoxy-2-pyridinyl]ethyl-ethylamino]methyl]-4-(5-cyano-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[2-[3-[[2-[4-[4-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-[[2-[4-[6-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-(diethylaminomethyl)-3-pyridinyl]-3-fluoro-6-methoxy-2-pyridinyl]ethyl-propan-2-ylamino]methyl]phenyl]-6-methoxy-2-pyridinyl]ethyl-ethylamino]methyl]-4-(5-cyano-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 130294442) is (2S,3R)-3-[2-[3-[[2-[4-[4-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-[[2-[4-[6-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-(diethylaminomethyl)-3-pyridinyl]-3-fluoro-6-methoxy-2-pyridinyl]ethyl-propan-2-ylamino]methyl]phenyl]-6-methoxy-2-pyridinyl]ethyl-ethylamino]methyl]-4-(5-cyano-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[2-[3-[[2-[4-[4-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-[[2-[4-[6-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-(diethylaminomethyl)-3-pyridinyl]-3-fluoro-6-methoxy-2-pyridinyl]ethyl-propan-2-ylamino]methyl]phenyl]-6-methoxy-2-pyridinyl]ethyl-ethylamino]methyl]-4-(5-cyano-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[2-[3-[[2-[4-[4-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-[[2-[4-[6-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-(diethylaminomethyl)-3-pyridinyl]-3-fluoro-6-methoxy-2-pyridinyl]ethyl-propan-2-ylamino]methyl]phenyl]-6-methoxy-2-pyridinyl]ethyl-ethylamino]methyl]-4-(5-cyano-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is CCN(CCc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN(CCc2nc(OC)cc(-c3ccc(C4CCc5ccc(C(C6CC6)[C@H](C)C(=O)O)cc5O4)nc3CN(CC)CC)c2F)C(C)C)cc(OC)n1)Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(OC)ncc1C#N.
What is the InChIKey of (2S,3R)-3-[2-[3-[[2-[4-[4-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-[[2-[4-[6-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-(diethylaminomethyl)-3-pyridinyl]-3-fluoro-6-methoxy-2-pyridinyl]ethyl-propan-2-ylamino]methyl]phenyl]-6-methoxy-2-pyridinyl]ethyl-ethylamino]methyl]-4-(5-cyano-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is ZJWOAGWWVBAWRP-WFSQCBAQSA-N. The full InChI is InChI=1S/C100H115FN8O12/c1-12-107(13-2)56-84-79(34-35-82(105-84)87-38-31-63-17-26-71(48-90(63)121-87)96(66-22-23-66)60(8)100(114)115)81-51-93(118-11)106-83(97(81)101)40-42-109(57(4)5)55-74-44-67(85-36-29-61-15-24-69(46-88(61)119-85)94(64-18-19-64)58(6)98(110)111)27-32-77(74)72-45-76(104-92(49-72)117-10)39-41-108(14-3)54-73-43-68(28-33-78(73)80-50-91(116-9)103-53-75(80)52-102)86-37-30-62-16-25-70(47-89(62)120-86)95(65-20-21-65)59(7)99(112)113/h15-17,24-28,32-35,43-51,53,57-60,64-66,85-87,94-96H,12-14,18-23,29-31,36-42,54-56H2,1-11H3,(H,110,111)(H,112,113)(H,114,115)/t58-,59-,60-,85?,86?,87?,94-,95-,96?/m0/s1.
What are the key properties of (2S,3R)-3-[2-[3-[[2-[4-[4-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-[[2-[4-[6-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-(diethylaminomethyl)-3-pyridinyl]-3-fluoro-6-methoxy-2-pyridinyl]ethyl-propan-2-ylamino]methyl]phenyl]-6-methoxy-2-pyridinyl]ethyl-ethylamino]methyl]-4-(5-cyano-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[2-[3-[[2-[4-[4-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-[[2-[4-[6-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-(diethylaminomethyl)-3-pyridinyl]-3-fluoro-6-methoxy-2-pyridinyl]ethyl-propan-2-ylamino]methyl]phenyl]-6-methoxy-2-pyridinyl]ethyl-ethylamino]methyl]-4-(5-cyano-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 1640.06 g/mol, XLogP of 19.51, 37 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-[3-[[2-[4-[4-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-[[2-[4-[6-[7-[(1R,2S)-2-carboxy-1-cyclopropylpropyl]-3,4-dihydro-2H-chromen-2-yl]-2-(diethylaminomethyl)-3-pyridinyl]-3-fluoro-6-methoxy-2-pyridinyl]ethyl-propan-2-ylamino]methyl]phenyl]-6-methoxy-2-pyridinyl]ethyl-ethylamino]methyl]-4-(5-cyano-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 130294442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).