(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C33H36N6O3S — CID 58911809

IUPAC(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(NCCCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C33H36N6O3S/c1-23(34-21-11-15-24-13-5-2-6-14-24)30(40)35-29(26-18-9-4-10-19-26)33(42)39-22-12-20-27(39)31(41)36-32-28(37-38-43-32)25-16-7-3-8-17-25/h2-10,13-14,16-19,23,27,29,34H,11-12,15,20-22H2,1H3,(H,35,40)(H,36,41)/t23?,27-,29-/m0/s1
InChIKeyRBLKMLXHYVYBRN-BIDXKWTJSA-N
MW596.76 g/mol
LogP4.60
Rot. Bonds12

About (2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 58911809) has the molecular formula C33H36N6O3S and a molecular weight of 596.76 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID58911809
Molecular FormulaC33H36N6O3S
Molecular Weight596.76 g/mol
Exact Mass596.26
IUPAC Name(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(NCCCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C33H36N6O3S/c1-23(34-21-11-15-24-13-5-2-6-14-24)30(40)35-29(26-18-9-4-10-19-26)33(42)39-22-12-20-27(39)31(41)36-32-28(37-38-43-32)25-16-7-3-8-17-25/h2-10,13-14,16-19,23,27,29,34H,11-12,15,20-22H2,1H3,(H,35,40)(H,36,41)/t23?,27-,29-/m0/s1
InChIKeyRBLKMLXHYVYBRN-BIDXKWTJSA-N
XLogP4.60
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.76
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 58911809) is (2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CC(NCCCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is RBLKMLXHYVYBRN-BIDXKWTJSA-N. The full InChI is InChI=1S/C33H36N6O3S/c1-23(34-21-11-15-24-13-5-2-6-14-24)30(40)35-29(26-18-9-4-10-19-26)33(42)39-22-12-20-27(39)31(41)36-32-28(37-38-43-32)25-16-7-3-8-17-25/h2-10,13-14,16-19,23,27,29,34H,11-12,15,20-22H2,1H3,(H,35,40)(H,36,41)/t23?,27-,29-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 596.76 g/mol, XLogP of 4.60, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58911809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).