(4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid

C54H61Cl2F2N3O9S — CID 144996043

IUPAC(4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)N3CSC[C@H]3C(=O)O)cc2C2CC2O[C@H]2C[C@@H](C(=O)O)N(C(=O)c3cc(C4CC4)c(OCC45CC6CC(CC(C6)C4)C5)cc3F)C2)CC1
InChIInChI=1S/C54H61Cl2F2N3O9S/c1-28(34-11-35(55)13-36(56)12-34)59-6-4-29(5-7-59)24-68-48-19-44(58)42(51(63)61-27-71-25-46(61)53(66)67)16-39(48)40-17-49(40)70-37-14-45(52(64)65)60(23-37)50(62)41-15-38(33-2-3-33)47(18-43(41)57)69-26-54-20-30-8-31(21-54)10-32(9-30)22-54/h11-13,15-16,18-19,28-33,37,40,45-46,49H,2-10,14,17,20-27H2,1H3,(H,64,65)(H,66,67)/t28-,30?,31?,32?,37-,40?,45-,46-,49?,54?/m0/s1
InChIKeyJYSISLLDZPIBPI-QGPAOFQASA-N
MW1037.06 g/mol
LogP10.44
Rot. Bonds16

About (4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 144996043) has the molecular formula C54H61Cl2F2N3O9S and a molecular weight of 1037.06 g/mol. Its IUPAC name is (4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID144996043
Molecular FormulaC54H61Cl2F2N3O9S
Molecular Weight1037.06 g/mol
Exact Mass1035.35
IUPAC Name(4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)N3CSC[C@H]3C(=O)O)cc2C2CC2O[C@H]2C[C@@H](C(=O)O)N(C(=O)c3cc(C4CC4)c(OCC45CC6CC(CC(C6)C4)C5)cc3F)C2)CC1
InChIInChI=1S/C54H61Cl2F2N3O9S/c1-28(34-11-35(55)13-36(56)12-34)59-6-4-29(5-7-59)24-68-48-19-44(58)42(51(63)61-27-71-25-46(61)53(66)67)16-39(48)40-17-49(40)70-37-14-45(52(64)65)60(23-37)50(62)41-15-38(33-2-3-33)47(18-43(41)57)69-26-54-20-30-8-31(21-54)10-32(9-30)22-54/h11-13,15-16,18-19,28-33,37,40,45-46,49H,2-10,14,17,20-27H2,1H3,(H,64,65)(H,66,67)/t28-,30?,31?,32?,37-,40?,45-,46-,49?,54?/m0/s1
InChIKeyJYSISLLDZPIBPI-QGPAOFQASA-N
XLogP10.44
TPSA146.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.06
LogP ≤ 510.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid (CID 144996043) is (4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid is C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)N3CSC[C@H]3C(=O)O)cc2C2CC2O[C@H]2C[C@@H](C(=O)O)N(C(=O)c3cc(C4CC4)c(OCC45CC6CC(CC(C6)C4)C5)cc3F)C2)CC1.
What is the InChIKey of (4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JYSISLLDZPIBPI-QGPAOFQASA-N. The full InChI is InChI=1S/C54H61Cl2F2N3O9S/c1-28(34-11-35(55)13-36(56)12-34)59-6-4-29(5-7-59)24-68-48-19-44(58)42(51(63)61-27-71-25-46(61)53(66)67)16-39(48)40-17-49(40)70-37-14-45(52(64)65)60(23-37)50(62)41-15-38(33-2-3-33)47(18-43(41)57)69-26-54-20-30-8-31(21-54)10-32(9-30)22-54/h11-13,15-16,18-19,28-33,37,40,45-46,49H,2-10,14,17,20-27H2,1H3,(H,64,65)(H,66,67)/t28-,30?,31?,32?,37-,40?,45-,46-,49?,54?/m0/s1.
What are the key properties of (4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 1037.06 g/mol, XLogP of 10.44, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 144996043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).