[(1S)-1-phenylbutyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate

C38H60N4O5 — CID 91538245

IUPAC[(1S)-1-phenylbutyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
SMILESCCC[C@H](OC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C38H60N4O5/c1-10-17-33(29-18-12-11-13-19-29)47-38(46)31-21-16-23-42(31)36(44)28(8)24-32(25(2)3)40(9)37(45)34(26(4)5)39-35(43)30-20-14-15-22-41(30)27(6)7/h11-13,18-19,24-27,30-34H,10,14-17,20-23H2,1-9H3,(H,39,43)/t30?,31-,32+,33-,34-/m0/s1
InChIKeyRNODRVAEXUDBNF-RFNXDDMISA-N
MW652.92 g/mol
LogP5.89
Rot. Bonds14

About [(1S)-1-phenylbutyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate

[(1S)-1-phenylbutyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 91538245) has the molecular formula C38H60N4O5 and a molecular weight of 652.92 g/mol. Its IUPAC name is [(1S)-1-phenylbutyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenylbutyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID91538245
Molecular FormulaC38H60N4O5
Molecular Weight652.92 g/mol
Exact Mass652.46
IUPAC Name[(1S)-1-phenylbutyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
SMILESCCC[C@H](OC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C38H60N4O5/c1-10-17-33(29-18-12-11-13-19-29)47-38(46)31-21-16-23-42(31)36(44)28(8)24-32(25(2)3)40(9)37(45)34(26(4)5)39-35(43)30-20-14-15-22-41(30)27(6)7/h11-13,18-19,24-27,30-34H,10,14-17,20-23H2,1-9H3,(H,39,43)/t30?,31-,32+,33-,34-/m0/s1
InChIKeyRNODRVAEXUDBNF-RFNXDDMISA-N
XLogP5.89
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.92
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S)-1-phenylbutyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylbutyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of [(1S)-1-phenylbutyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (CID 91538245) is [(1S)-1-phenylbutyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [(1S)-1-phenylbutyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [(1S)-1-phenylbutyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is CCC[C@H](OC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylbutyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is RNODRVAEXUDBNF-RFNXDDMISA-N. The full InChI is InChI=1S/C38H60N4O5/c1-10-17-33(29-18-12-11-13-19-29)47-38(46)31-21-16-23-42(31)36(44)28(8)24-32(25(2)3)40(9)37(45)34(26(4)5)39-35(43)30-20-14-15-22-41(30)27(6)7/h11-13,18-19,24-27,30-34H,10,14-17,20-23H2,1-9H3,(H,39,43)/t30?,31-,32+,33-,34-/m0/s1.
What are the key properties of [(1S)-1-phenylbutyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
[(1S)-1-phenylbutyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 652.92 g/mol, XLogP of 5.89, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylbutyl] (2S)-1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91538245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).