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

C60H62N12O8S3 — CID 58208785

IUPAC(2S)-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(C4=NCCS4)nc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C60H62N12O8S3/c1-37(61-3)51(73)64-49(59(77)71-32-15-21-45(71)53(75)67-55-47(39-17-9-7-10-18-39)66-58(82-55)57-63-31-36-81-57)41-23-27-43(28-24-41)79-34-13-5-6-14-35-80-44-29-25-42(26-30-44)50(65-52(74)38(2)62-4)60(78)72-33-16-22-46(72)54(76)68-56-48(69-70-83-56)40-19-11-8-12-20-40/h7-12,17-20,23-30,37-38,45-46,49-50,61-62H,15-16,21-22,31-36H2,1-4H3,(H,64,73)(H,65,74)(H,67,75)(H,68,76)/t37-,38-,45-,46-,49-,50-/m0/s1
InChIKeyBKMVYBNQUNNYEQ-HDROWTLESA-N
MW1175.43 g/mol
LogP6.08
Rot. Bonds21

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

(2S)-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 58208785) has the molecular formula C60H62N12O8S3 and a molecular weight of 1175.43 g/mol. Its IUPAC name is (2S)-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide
PubChem CID58208785
Molecular FormulaC60H62N12O8S3
Molecular Weight1175.43 g/mol
Exact Mass1174.40
IUPAC Name(2S)-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(C4=NCCS4)nc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C60H62N12O8S3/c1-37(61-3)51(73)64-49(59(77)71-32-15-21-45(71)53(75)67-55-47(39-17-9-7-10-18-39)66-58(82-55)57-63-31-36-81-57)41-23-27-43(28-24-41)79-34-13-5-6-14-35-80-44-29-25-42(26-30-44)50(65-52(74)38(2)62-4)60(78)72-33-16-22-46(72)54(76)68-56-48(69-70-83-56)40-19-11-8-12-20-40/h7-12,17-20,23-30,37-38,45-46,49-50,61-62H,15-16,21-22,31-36H2,1-4H3,(H,64,73)(H,65,74)(H,67,75)(H,68,76)/t37-,38-,45-,46-,49-,50-/m0/s1
InChIKeyBKMVYBNQUNNYEQ-HDROWTLESA-N
XLogP6.08
TPSA250.57 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001175.43
LogP ≤ 56.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide (CID 58208785) is (2S)-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(C4=NCCS4)nc3-c3ccccc3)cc2)cc1.
What is the InChIKey of (2S)-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is BKMVYBNQUNNYEQ-HDROWTLESA-N. The full InChI is InChI=1S/C60H62N12O8S3/c1-37(61-3)51(73)64-49(59(77)71-32-15-21-45(71)53(75)67-55-47(39-17-9-7-10-18-39)66-58(82-55)57-63-31-36-81-57)41-23-27-43(28-24-41)79-34-13-5-6-14-35-80-44-29-25-42(26-30-44)50(65-52(74)38(2)62-4)60(78)72-33-16-22-46(72)54(76)68-56-48(69-70-83-56)40-19-11-8-12-20-40/h7-12,17-20,23-30,37-38,45-46,49-50,61-62H,15-16,21-22,31-36H2,1-4H3,(H,64,73)(H,65,74)(H,67,75)(H,68,76)/t37-,38-,45-,46-,49-,50-/m0/s1.
What are the key properties of (2S)-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 1175.43 g/mol, XLogP of 6.08, 21 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58208785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).