(2S)-1-[(2S,5S)-5-(methylamino)-2-[4-[6-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[2-(4-phenylthiadiazol-5-yl)acetyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]-4-oxohexanoyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

C63H63N9O8S3 — CID 58208752

IUPAC(2S)-1-[(2S,5S)-5-(methylamino)-2-[4-[6-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[2-(4-phenylthiadiazol-5-yl)acetyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]-4-oxohexanoyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1snnc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccc([C@H](CC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccs4)nc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C63H63N9O8S3/c1-5-40(2)57(75)66-56(63(78)71-33-16-22-49(71)52(74)39-53-54(69-70-83-53)43-18-10-8-11-19-43)45-26-30-47(31-27-45)80-36-15-7-6-14-35-79-46-28-24-42(25-29-46)48(38-51(73)41(3)64-4)62(77)72-34-17-23-50(72)58(76)68-59-55(44-20-12-9-13-21-44)67-61(82-59)60-65-32-37-81-60/h8-13,18-21,24-32,37,40-41,48-50,56,64H,5,16-17,22-23,33-36,38-39H2,1-4H3,(H,66,75)(H,68,76)/t40-,41+,48+,49+,50+,56+/m1/s1
InChIKeyKZJGOSRESAXAPQ-MCKAZXQBSA-N
MW1170.45 g/mol
LogP9.20
Rot. Bonds23

About (2S)-1-[(2S,5S)-5-(methylamino)-2-[4-[6-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[2-(4-phenylthiadiazol-5-yl)acetyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]-4-oxohexanoyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,5S)-5-(methylamino)-2-[4-[6-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[2-(4-phenylthiadiazol-5-yl)acetyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]-4-oxohexanoyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 58208752) has the molecular formula C63H63N9O8S3 and a molecular weight of 1170.45 g/mol. Its IUPAC name is (2S)-1-[(2S,5S)-5-(methylamino)-2-[4-[6-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[2-(4-phenylthiadiazol-5-yl)acetyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]-4-oxohexanoyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,5S)-5-(methylamino)-2-[4-[6-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[2-(4-phenylthiadiazol-5-yl)acetyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]-4-oxohexanoyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
PubChem CID58208752
Molecular FormulaC63H63N9O8S3
Molecular Weight1170.45 g/mol
Exact Mass1169.40
IUPAC Name(2S)-1-[(2S,5S)-5-(methylamino)-2-[4-[6-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[2-(4-phenylthiadiazol-5-yl)acetyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]-4-oxohexanoyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1snnc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccc([C@H](CC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccs4)nc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C63H63N9O8S3/c1-5-40(2)57(75)66-56(63(78)71-33-16-22-49(71)52(74)39-53-54(69-70-83-53)43-18-10-8-11-19-43)45-26-30-47(31-27-45)80-36-15-7-6-14-35-79-46-28-24-42(25-29-46)48(38-51(73)41(3)64-4)62(77)72-34-17-23-50(72)58(76)68-59-55(44-20-12-9-13-21-44)67-61(82-59)60-65-32-37-81-60/h8-13,18-21,24-32,37,40-41,48-50,56,64H,5,16-17,22-23,33-36,38-39H2,1-4H3,(H,66,75)(H,68,76)/t40-,41+,48+,49+,50+,56+/m1/s1
InChIKeyKZJGOSRESAXAPQ-MCKAZXQBSA-N
XLogP9.20
TPSA215.01 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001170.45
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S,5S)-5-(methylamino)-2-[4-[6-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[2-(4-phenylthiadiazol-5-yl)acetyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]-4-oxohexanoyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5S)-5-(methylamino)-2-[4-[6-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[2-(4-phenylthiadiazol-5-yl)acetyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]-4-oxohexanoyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,5S)-5-(methylamino)-2-[4-[6-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[2-(4-phenylthiadiazol-5-yl)acetyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]-4-oxohexanoyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (CID 58208752) is (2S)-1-[(2S,5S)-5-(methylamino)-2-[4-[6-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[2-(4-phenylthiadiazol-5-yl)acetyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]-4-oxohexanoyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,5S)-5-(methylamino)-2-[4-[6-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[2-(4-phenylthiadiazol-5-yl)acetyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]-4-oxohexanoyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,5S)-5-(methylamino)-2-[4-[6-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[2-(4-phenylthiadiazol-5-yl)acetyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]-4-oxohexanoyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1snnc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccc([C@H](CC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccs4)nc3-c3ccccc3)cc2)cc1.
What is the InChIKey of (2S)-1-[(2S,5S)-5-(methylamino)-2-[4-[6-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[2-(4-phenylthiadiazol-5-yl)acetyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]-4-oxohexanoyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is KZJGOSRESAXAPQ-MCKAZXQBSA-N. The full InChI is InChI=1S/C63H63N9O8S3/c1-5-40(2)57(75)66-56(63(78)71-33-16-22-49(71)52(74)39-53-54(69-70-83-53)43-18-10-8-11-19-43)45-26-30-47(31-27-45)80-36-15-7-6-14-35-79-46-28-24-42(25-29-46)48(38-51(73)41(3)64-4)62(77)72-34-17-23-50(72)58(76)68-59-55(44-20-12-9-13-21-44)67-61(82-59)60-65-32-37-81-60/h8-13,18-21,24-32,37,40-41,48-50,56,64H,5,16-17,22-23,33-36,38-39H2,1-4H3,(H,66,75)(H,68,76)/t40-,41+,48+,49+,50+,56+/m1/s1.
What are the key properties of (2S)-1-[(2S,5S)-5-(methylamino)-2-[4-[6-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[2-(4-phenylthiadiazol-5-yl)acetyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]-4-oxohexanoyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S,5S)-5-(methylamino)-2-[4-[6-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[2-(4-phenylthiadiazol-5-yl)acetyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]-4-oxohexanoyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 1170.45 g/mol, XLogP of 9.20, 23 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,5S)-5-(methylamino)-2-[4-[6-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[2-(4-phenylthiadiazol-5-yl)acetyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]-4-oxohexanoyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58208752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).