(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide

C50H74N4O4 — CID 162664761

IUPAC(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCCc1cccc(O[C@H]2C[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)c1
InChIInChI=1S/C50H74N4O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-27-39-28-26-33-42(34-39)58-43-35-45(54(37-43)49(57)46(50(3,4)5)53-47(55)38(2)51-6)48(56)52-36-44(40-29-22-19-23-30-40)41-31-24-20-25-32-41/h19-20,22-26,28-34,38,43-46,51H,7-18,21,27,35-37H2,1-6H3,(H,52,56)(H,53,55)/t38-,43-,45-,46+/m0/s1
InChIKeyFYMZPUFVVDFKNT-DTZJQPMISA-N
MW795.17 g/mol
LogP9.76
Rot. Bonds25

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide (PubChem CID 162664761) has the molecular formula C50H74N4O4 and a molecular weight of 795.17 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide
PubChem CID162664761
Molecular FormulaC50H74N4O4
Molecular Weight795.17 g/mol
Exact Mass794.57
IUPAC Name(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCCc1cccc(O[C@H]2C[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)c1
InChIInChI=1S/C50H74N4O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-27-39-28-26-33-42(34-39)58-43-35-45(54(37-43)49(57)46(50(3,4)5)53-47(55)38(2)51-6)48(56)52-36-44(40-29-22-19-23-30-40)41-31-24-20-25-32-41/h19-20,22-26,28-34,38,43-46,51H,7-18,21,27,35-37H2,1-6H3,(H,52,56)(H,53,55)/t38-,43-,45-,46+/m0/s1
InChIKeyFYMZPUFVVDFKNT-DTZJQPMISA-N
XLogP9.76
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.17
LogP ≤ 59.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide (CID 162664761) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide is CCCCCCCCCCCCCCCc1cccc(O[C@H]2C[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)c1.
What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide?
The InChIKey is FYMZPUFVVDFKNT-DTZJQPMISA-N. The full InChI is InChI=1S/C50H74N4O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-27-39-28-26-33-42(34-39)58-43-35-45(54(37-43)49(57)46(50(3,4)5)53-47(55)38(2)51-6)48(56)52-36-44(40-29-22-19-23-30-40)41-31-24-20-25-32-41/h19-20,22-26,28-34,38,43-46,51H,7-18,21,27,35-37H2,1-6H3,(H,52,56)(H,53,55)/t38-,43-,45-,46+/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide?
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide has a molecular weight of 795.17 g/mol, XLogP of 9.76, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide is sourced from PubChem (CID 162664761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).