(2S)-2-[[(2S)-4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoyl]oxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid

C62H64F4N10O15S3 — CID 87864984

IUPAC(2S)-2-[[(2S)-4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoyl]oxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
SMILESCC1(C)CS[C@@H](C(=O)N([C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cc2)C(=O)OC2C[C@@H](C(=O)N[C@@H](Cc3ccc(OC(=O)N4CCN(c5ccccn5)CC4)cc3)C(=O)O)N(S(=O)(=O)c3ccc(F)cc3)C2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)N1
InChIInChI=1S/C62H64F4N10O15S3/c1-61(2)39-92-55(70-61)56(78)76(94(86,87)48-23-19-45(20-24-48)91-62(64,65)66)51(36-41-11-17-44(18-12-41)90-60(83)74-33-29-72(30-34-74)53-8-4-6-26-68-53)58(81)88-46-37-50(75(38-46)93(84,85)47-21-13-42(63)14-22-47)54(77)69-49(57(79)80)35-40-9-15-43(16-10-40)89-59(82)73-31-27-71(28-32-73)52-7-3-5-25-67-52/h3-26,46,49-51,55,70H,27-39H2,1-2H3,(H,69,77)(H,79,80)/t46?,49-,50-,51-,55-/m0/s1
InChIKeyYMXZPBDQLMSQKT-NISUUTMKSA-N
MW1361.44 g/mol
LogP5.91
Rot. Bonds20

About (2S)-2-[[(2S)-4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoyl]oxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid

(2S)-2-[[(2S)-4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoyl]oxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (PubChem CID 87864984) has the molecular formula C62H64F4N10O15S3 and a molecular weight of 1361.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoyl]oxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoyl]oxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
PubChem CID87864984
Molecular FormulaC62H64F4N10O15S3
Molecular Weight1361.44 g/mol
Exact Mass1360.37
IUPAC Name(2S)-2-[[(2S)-4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoyl]oxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
SMILESCC1(C)CS[C@@H](C(=O)N([C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cc2)C(=O)OC2C[C@@H](C(=O)N[C@@H](Cc3ccc(OC(=O)N4CCN(c5ccccn5)CC4)cc3)C(=O)O)N(S(=O)(=O)c3ccc(F)cc3)C2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)N1
InChIInChI=1S/C62H64F4N10O15S3/c1-61(2)39-92-55(70-61)56(78)76(94(86,87)48-23-19-45(20-24-48)91-62(64,65)66)51(36-41-11-17-44(18-12-41)90-60(83)74-33-29-72(30-34-74)53-8-4-6-26-68-53)58(81)88-46-37-50(75(38-46)93(84,85)47-21-13-42(63)14-22-47)54(77)69-49(57(79)80)35-40-9-15-43(16-10-40)89-59(82)73-31-27-71(28-32-73)52-7-3-5-25-67-52/h3-26,46,49-51,55,70H,27-39H2,1-2H3,(H,69,77)(H,79,80)/t46?,49-,50-,51-,55-/m0/s1
InChIKeyYMXZPBDQLMSQKT-NISUUTMKSA-N
XLogP5.91
TPSA297.13 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.44
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze (2S)-2-[[(2S)-4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoyl]oxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoyl]oxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoyl]oxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (CID 87864984) is (2S)-2-[[(2S)-4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoyl]oxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoyl]oxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoyl]oxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid is CC1(C)CS[C@@H](C(=O)N([C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cc2)C(=O)OC2C[C@@H](C(=O)N[C@@H](Cc3ccc(OC(=O)N4CCN(c5ccccn5)CC4)cc3)C(=O)O)N(S(=O)(=O)c3ccc(F)cc3)C2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)N1.
What is the InChIKey of (2S)-2-[[(2S)-4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoyl]oxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?
The InChIKey is YMXZPBDQLMSQKT-NISUUTMKSA-N. The full InChI is InChI=1S/C62H64F4N10O15S3/c1-61(2)39-92-55(70-61)56(78)76(94(86,87)48-23-19-45(20-24-48)91-62(64,65)66)51(36-41-11-17-44(18-12-41)90-60(83)74-33-29-72(30-34-74)53-8-4-6-26-68-53)58(81)88-46-37-50(75(38-46)93(84,85)47-21-13-42(63)14-22-47)54(77)69-49(57(79)80)35-40-9-15-43(16-10-40)89-59(82)73-31-27-71(28-32-73)52-7-3-5-25-67-52/h3-26,46,49-51,55,70H,27-39H2,1-2H3,(H,69,77)(H,79,80)/t46?,49-,50-,51-,55-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoyl]oxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?
(2S)-2-[[(2S)-4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoyl]oxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid has a molecular weight of 1361.44 g/mol, XLogP of 5.91, 20 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoyl]oxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 87864984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).