3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid

C52H51F2N7O7S2 — CID 163653559

IUPAC3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)O)cc1C(=O)Nc1ncc(C[C@H](C)Cc2c(F)cc(C(=O)NC3CC3)cc2-c2ccc(C(=O)N[C@H](C)C(C)C)cc2C(=O)Nc2nccs2)s1
InChIInChI=1S/C52H51F2N7O7S2/c1-25(2)28(5)57-45(62)29-6-12-37(41(18-29)48(65)60-51-55-14-15-69-51)39-21-32(47(64)59-34-10-11-34)23-44(54)40(39)17-26(3)16-35-24-56-52(70-35)61-49(66)42-19-30(50(67)68)7-13-36(42)38-20-31(22-43(53)27(38)4)46(63)58-33-8-9-33/h6-7,12-15,18-26,28,33-34H,8-11,16-17H2,1-5H3,(H,57,62)(H,58,63)(H,59,64)(H,67,68)(H,55,60,65)(H,56,61,66)/t26-,28+/m0/s1
InChIKeyIOGVSENRTPPOGN-XTEPFMGCSA-N
MW988.15 g/mol
LogP9.70
Rot. Bonds18

About 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid

3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid (PubChem CID 163653559) has the molecular formula C52H51F2N7O7S2 and a molecular weight of 988.15 g/mol. Its IUPAC name is 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid
PubChem CID163653559
Molecular FormulaC52H51F2N7O7S2
Molecular Weight988.15 g/mol
Exact Mass987.33
IUPAC Name3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)O)cc1C(=O)Nc1ncc(C[C@H](C)Cc2c(F)cc(C(=O)NC3CC3)cc2-c2ccc(C(=O)N[C@H](C)C(C)C)cc2C(=O)Nc2nccs2)s1
InChIInChI=1S/C52H51F2N7O7S2/c1-25(2)28(5)57-45(62)29-6-12-37(41(18-29)48(65)60-51-55-14-15-69-51)39-21-32(47(64)59-34-10-11-34)23-44(54)40(39)17-26(3)16-35-24-56-52(70-35)61-49(66)42-19-30(50(67)68)7-13-36(42)38-20-31(22-43(53)27(38)4)46(63)58-33-8-9-33/h6-7,12-15,18-26,28,33-34H,8-11,16-17H2,1-5H3,(H,57,62)(H,58,63)(H,59,64)(H,67,68)(H,55,60,65)(H,56,61,66)/t26-,28+/m0/s1
InChIKeyIOGVSENRTPPOGN-XTEPFMGCSA-N
XLogP9.70
TPSA208.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.15
LogP ≤ 59.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid?
The IUPAC name of 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid (CID 163653559) is 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid.
What is the SMILES notation for 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid?
The canonical SMILES for 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)O)cc1C(=O)Nc1ncc(C[C@H](C)Cc2c(F)cc(C(=O)NC3CC3)cc2-c2ccc(C(=O)N[C@H](C)C(C)C)cc2C(=O)Nc2nccs2)s1.
What is the InChIKey of 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid?
The InChIKey is IOGVSENRTPPOGN-XTEPFMGCSA-N. The full InChI is InChI=1S/C52H51F2N7O7S2/c1-25(2)28(5)57-45(62)29-6-12-37(41(18-29)48(65)60-51-55-14-15-69-51)39-21-32(47(64)59-34-10-11-34)23-44(54)40(39)17-26(3)16-35-24-56-52(70-35)61-49(66)42-19-30(50(67)68)7-13-36(42)38-20-31(22-43(53)27(38)4)46(63)58-33-8-9-33/h6-7,12-15,18-26,28,33-34H,8-11,16-17H2,1-5H3,(H,57,62)(H,58,63)(H,59,64)(H,67,68)(H,55,60,65)(H,56,61,66)/t26-,28+/m0/s1.
What are the key properties of 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid?
3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid has a molecular weight of 988.15 g/mol, XLogP of 9.70, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2R)-3-[4-(cyclopropylcarbamoyl)-2-fluoro-6-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]-2-methylpropyl]-1,3-thiazol-2-yl]carbamoyl]-4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoic acid is sourced from PubChem (CID 163653559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).