(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide

C28H33N5O2 — CID 10187311

IUPAC(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide
SMILESN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCc2[nH]ncc2C1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N5O2/c29-26(25(20-8-3-1-4-9-20)21-10-5-2-6-11-21)28(35)33-15-7-12-24(33)27(34)30-17-19-13-14-23-22(16-19)18-31-32-23/h1-6,8-11,18-19,24-26H,7,12-17,29H2,(H,30,34)(H,31,32)/t19?,24-,26+/m0/s1
InChIKeyRNEHYHAJCZTRLI-RLOVBGABSA-N
MW471.61 g/mol
LogP2.78
Rot. Bonds7

About (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 10187311) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID10187311
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide
SMILESN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCc2[nH]ncc2C1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N5O2/c29-26(25(20-8-3-1-4-9-20)21-10-5-2-6-11-21)28(35)33-15-7-12-24(33)27(34)30-17-19-13-14-23-22(16-19)18-31-32-23/h1-6,8-11,18-19,24-26H,7,12-17,29H2,(H,30,34)(H,31,32)/t19?,24-,26+/m0/s1
InChIKeyRNEHYHAJCZTRLI-RLOVBGABSA-N
XLogP2.78
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide (CID 10187311) is (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide is N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCc2[nH]ncc2C1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is RNEHYHAJCZTRLI-RLOVBGABSA-N. The full InChI is InChI=1S/C28H33N5O2/c29-26(25(20-8-3-1-4-9-20)21-10-5-2-6-11-21)28(35)33-15-7-12-24(33)27(34)30-17-19-13-14-23-22(16-19)18-31-32-23/h1-6,8-11,18-19,24-26H,7,12-17,29H2,(H,30,34)(H,31,32)/t19?,24-,26+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 471.61 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10187311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).