(4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide

C40H50N12O6S4 — CID 59360143

IUPAC(4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CSC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(=O)N1CSC[C@H]1C(=O)Nc1snnc1-c1ccccc1
InChIInChI=1S/C40H50N12O6S4/c1-23(41-3)33(53)43-27(39(57)51-21-59-19-29(51)35(55)45-37-31(47-49-61-37)25-13-7-5-8-14-25)17-11-12-18-28(44-34(54)24(2)42-4)40(58)52-22-60-20-30(52)36(56)46-38-32(48-50-62-38)26-15-9-6-10-16-26/h5-10,13-16,23-24,27-30,41-42H,11-12,17-22H2,1-4H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)/t23-,24-,27-,28-,29-,30-/m0/s1
InChIKeyGBBNJLQUTPTUNG-SSDNOSSOSA-N
MW923.19 g/mol
LogP2.85
Rot. Bonds19

About (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide (PubChem CID 59360143) has the molecular formula C40H50N12O6S4 and a molecular weight of 923.19 g/mol. Its IUPAC name is (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide
PubChem CID59360143
Molecular FormulaC40H50N12O6S4
Molecular Weight923.19 g/mol
Exact Mass922.29
IUPAC Name(4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CSC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(=O)N1CSC[C@H]1C(=O)Nc1snnc1-c1ccccc1
InChIInChI=1S/C40H50N12O6S4/c1-23(41-3)33(53)43-27(39(57)51-21-59-19-29(51)35(55)45-37-31(47-49-61-37)25-13-7-5-8-14-25)17-11-12-18-28(44-34(54)24(2)42-4)40(58)52-22-60-20-30(52)36(56)46-38-32(48-50-62-38)26-15-9-6-10-16-26/h5-10,13-16,23-24,27-30,41-42H,11-12,17-22H2,1-4H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)/t23-,24-,27-,28-,29-,30-/m0/s1
InChIKeyGBBNJLQUTPTUNG-SSDNOSSOSA-N
XLogP2.85
TPSA232.64 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.19
LogP ≤ 52.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide (CID 59360143) is (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide is CN[C@@H](C)C(=O)N[C@@H](CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CSC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(=O)N1CSC[C@H]1C(=O)Nc1snnc1-c1ccccc1.
What is the InChIKey of (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is GBBNJLQUTPTUNG-SSDNOSSOSA-N. The full InChI is InChI=1S/C40H50N12O6S4/c1-23(41-3)33(53)43-27(39(57)51-21-59-19-29(51)35(55)45-37-31(47-49-61-37)25-13-7-5-8-14-25)17-11-12-18-28(44-34(54)24(2)42-4)40(58)52-22-60-20-30(52)36(56)46-38-32(48-50-62-38)26-15-9-6-10-16-26/h5-10,13-16,23-24,27-30,41-42H,11-12,17-22H2,1-4H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)/t23-,24-,27-,28-,29-,30-/m0/s1.
What are the key properties of (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 923.19 g/mol, XLogP of 2.85, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 59360143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).