(2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

C35H45N5O6 — CID 501861

IUPAC(2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C35H45N5O6/c1-22(2)30(38-29(41)21-46-28-15-9-13-24-20-36-17-16-25(24)28)33(44)37-26(19-23-11-7-6-8-12-23)31(42)34(45)40-18-10-14-27(40)32(43)39-35(3,4)5/h6-9,11-13,15-17,20,22,26-27,30-31,42H,10,14,18-19,21H2,1-5H3,(H,37,44)(H,38,41)(H,39,43)/t26-,27-,30-,31-/m0/s1
InChIKeyBAMGEARUDKGNFX-FXZOGHEHSA-N
MW631.77 g/mol
LogP2.75
Rot. Bonds12

About (2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 501861) has the molecular formula C35H45N5O6 and a molecular weight of 631.77 g/mol. Its IUPAC name is (2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID501861
Molecular FormulaC35H45N5O6
Molecular Weight631.77 g/mol
Exact Mass631.34
IUPAC Name(2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C35H45N5O6/c1-22(2)30(38-29(41)21-46-28-15-9-13-24-20-36-17-16-25(24)28)33(44)37-26(19-23-11-7-6-8-12-23)31(42)34(45)40-18-10-14-27(40)32(43)39-35(3,4)5/h6-9,11-13,15-17,20,22,26-27,30-31,42H,10,14,18-19,21H2,1-5H3,(H,37,44)(H,38,41)(H,39,43)/t26-,27-,30-,31-/m0/s1
InChIKeyBAMGEARUDKGNFX-FXZOGHEHSA-N
XLogP2.75
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 501861) is (2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is BAMGEARUDKGNFX-FXZOGHEHSA-N. The full InChI is InChI=1S/C35H45N5O6/c1-22(2)30(38-29(41)21-46-28-15-9-13-24-20-36-17-16-25(24)28)33(44)37-26(19-23-11-7-6-8-12-23)31(42)34(45)40-18-10-14-27(40)32(43)39-35(3,4)5/h6-9,11-13,15-17,20,22,26-27,30-31,42H,10,14,18-19,21H2,1-5H3,(H,37,44)(H,38,41)(H,39,43)/t26-,27-,30-,31-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 631.77 g/mol, XLogP of 2.75, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 501861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).