CID 167268461

C62H73Cl2FN8O10S — CID 167268461

IUPAC—
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCNCC(=O)c2ccc(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)cc2)C(C)(C)C)cc1
InChIInChI=1S/C62H73Cl2FN8O10S/c1-37-54(84-36-68-37)40-13-11-38(12-14-40)33-67-56(77)48-32-43(74)35-73(48)58(79)55(60(2,3)4)71-50(76)21-25-81-27-29-83-30-28-82-26-24-66-34-49(75)39-15-18-42(19-16-39)69-57(78)53-51(44-9-8-10-46(64)52(44)65)62(61(72-53)22-6-5-7-23-61)45-20-17-41(63)31-47(45)70-59(62)80/h8-20,31,36,43,48,51,53,55,66,72,74H,5-7,21-30,32-35H2,1-4H3,(H,67,77)(H,69,78)(H,70,80)(H,71,76)/t43-,48+,51+,53-,55-,62-/m1/s1
InChIKeyRQAYIAVHPZMLRN-KVKGFIIOSA-N
MW1212.28 g/mol
LogP7.87
Rot. Bonds24

About CID 167268461

CID 167268461 (PubChem CID 167268461) has the molecular formula C62H73Cl2FN8O10S and a molecular weight of 1212.28 g/mol.

Molecular Properties

Compound NameCID 167268461
PubChem CID167268461
Molecular FormulaC62H73Cl2FN8O10S
Molecular Weight1212.28 g/mol
Exact Mass1210.45
IUPAC Name—
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCNCC(=O)c2ccc(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)cc2)C(C)(C)C)cc1
InChIInChI=1S/C62H73Cl2FN8O10S/c1-37-54(84-36-68-37)40-13-11-38(12-14-40)33-67-56(77)48-32-43(74)35-73(48)58(79)55(60(2,3)4)71-50(76)21-25-81-27-29-83-30-28-82-26-24-66-34-49(75)39-15-18-42(19-16-39)69-57(78)53-51(44-9-8-10-46(64)52(44)65)62(61(72-53)22-6-5-7-23-61)45-20-17-41(63)31-47(45)70-59(62)80/h8-20,31,36,43,48,51,53,55,66,72,74H,5-7,21-30,32-35H2,1-4H3,(H,67,77)(H,69,78)(H,70,80)(H,71,76)/t43-,48+,51+,53-,55-,62-/m1/s1
InChIKeyRQAYIAVHPZMLRN-KVKGFIIOSA-N
XLogP7.87
TPSA238.65 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001212.28
LogP ≤ 57.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 167706394
CID 167706394
CID 167632850
CID 167632850
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155124894
(2S,4R)-1-[3,3-dimethyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170429651
(2S,4R)-1-[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 155292702
(2S,4R)-1-[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139445210
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[3-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 171526111
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 175832034
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155292823
1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138108208
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 164924864
(2S,4R)-1-[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 172909784

Frequently Asked Questions

What is the IUPAC name of CID 167268461?
The IUPAC name of CID 167268461 (CID 167268461) is not available.
What is the SMILES notation for CID 167268461?
The canonical SMILES for CID 167268461 is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCNCC(=O)c2ccc(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)cc2)C(C)(C)C)cc1.
What is the InChIKey of CID 167268461?
The InChIKey is RQAYIAVHPZMLRN-KVKGFIIOSA-N. The full InChI is InChI=1S/C62H73Cl2FN8O10S/c1-37-54(84-36-68-37)40-13-11-38(12-14-40)33-67-56(77)48-32-43(74)35-73(48)58(79)55(60(2,3)4)71-50(76)21-25-81-27-29-83-30-28-82-26-24-66-34-49(75)39-15-18-42(19-16-39)69-57(78)53-51(44-9-8-10-46(64)52(44)65)62(61(72-53)22-6-5-7-23-61)45-20-17-41(63)31-47(45)70-59(62)80/h8-20,31,36,43,48,51,53,55,66,72,74H,5-7,21-30,32-35H2,1-4H3,(H,67,77)(H,69,78)(H,70,80)(H,71,76)/t43-,48+,51+,53-,55-,62-/m1/s1.
What are the key properties of CID 167268461?
CID 167268461 has a molecular weight of 1212.28 g/mol, XLogP of 7.87, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167268461 is sourced from PubChem (CID 167268461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).