(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C52H58N12O8S2 — CID 88967994

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(OCCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3snnc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C52H58N12O8S2/c1-31(53-3)45(65)55-43(51(69)63-27-11-17-39(63)47(67)57-49-41(59-61-73-49)33-13-7-5-8-14-33)35-19-23-37(24-20-35)71-29-30-72-38-25-21-36(22-26-38)44(56-46(66)32(2)54-4)52(70)64-28-12-18-40(64)48(68)58-50-42(60-62-74-50)34-15-9-6-10-16-34/h5-10,13-16,19-26,31-32,39-40,43-44,53-54H,11-12,17-18,27-30H2,1-4H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)/t31-,32-,39-,40-,43-,44-/m0/s1
InChIKeyOUMWJTXCKNENIM-LIVVSDBISA-N
MW1043.25 g/mol
LogP4.97
Rot. Bonds21

About (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 88967994) has the molecular formula C52H58N12O8S2 and a molecular weight of 1043.25 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID88967994
Molecular FormulaC52H58N12O8S2
Molecular Weight1043.25 g/mol
Exact Mass1042.39
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(OCCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3snnc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C52H58N12O8S2/c1-31(53-3)45(65)55-43(51(69)63-27-11-17-39(63)47(67)57-49-41(59-61-73-49)33-13-7-5-8-14-33)35-19-23-37(24-20-35)71-29-30-72-38-25-21-36(22-26-38)44(56-46(66)32(2)54-4)52(70)64-28-12-18-40(64)48(68)58-50-42(60-62-74-50)34-15-9-6-10-16-34/h5-10,13-16,19-26,31-32,39-40,43-44,53-54H,11-12,17-18,27-30H2,1-4H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)/t31-,32-,39-,40-,43-,44-/m0/s1
InChIKeyOUMWJTXCKNENIM-LIVVSDBISA-N
XLogP4.97
TPSA251.10 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.25
LogP ≤ 54.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 88967994) is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(OCCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3snnc3-c3ccccc3)cc2)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is OUMWJTXCKNENIM-LIVVSDBISA-N. The full InChI is InChI=1S/C52H58N12O8S2/c1-31(53-3)45(65)55-43(51(69)63-27-11-17-39(63)47(67)57-49-41(59-61-73-49)33-13-7-5-8-14-33)35-19-23-37(24-20-35)71-29-30-72-38-25-21-36(22-26-38)44(56-46(66)32(2)54-4)52(70)64-28-12-18-40(64)48(68)58-50-42(60-62-74-50)34-15-9-6-10-16-34/h5-10,13-16,19-26,31-32,39-40,43-44,53-54H,11-12,17-18,27-30H2,1-4H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)/t31-,32-,39-,40-,43-,44-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 1043.25 g/mol, XLogP of 4.97, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]ethoxy]phenyl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 88967994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).