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

C32H54N4O5 — CID 21031903

IUPACcyclopropylmethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
SMILESC/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCC1C(=O)OCC1CC1
InChIInChI=1S/C32H54N4O5/c1-20(2)27(18-23(7)30(38)36-17-11-13-26(36)32(40)41-19-24-14-15-24)34(8)31(39)28(21(3)4)33-29(37)25-12-9-10-16-35(25)22(5)6/h18,20-22,24-28H,9-17,19H2,1-8H3,(H,33,37)/b23-18+
InChIKeyNEAJFWGBSSIQFG-PTGBLXJZSA-N
MW574.81 g/mol
LogP3.76
Rot. Bonds12

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

cyclopropylmethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 21031903) has the molecular formula C32H54N4O5 and a molecular weight of 574.81 g/mol. Its IUPAC name is cyclopropylmethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID21031903
Molecular FormulaC32H54N4O5
Molecular Weight574.81 g/mol
Exact Mass574.41
IUPAC Namecyclopropylmethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
SMILESC/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCC1C(=O)OCC1CC1
InChIInChI=1S/C32H54N4O5/c1-20(2)27(18-23(7)30(38)36-17-11-13-26(36)32(40)41-19-24-14-15-24)34(8)31(39)28(21(3)4)33-29(37)25-12-9-10-16-35(25)22(5)6/h18,20-22,24-28H,9-17,19H2,1-8H3,(H,33,37)/b23-18+
InChIKeyNEAJFWGBSSIQFG-PTGBLXJZSA-N
XLogP3.76
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.81
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of cyclopropylmethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (CID 21031903) is cyclopropylmethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for cyclopropylmethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for cyclopropylmethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCC1C(=O)OCC1CC1.
What is the InChIKey of cyclopropylmethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is NEAJFWGBSSIQFG-PTGBLXJZSA-N. The full InChI is InChI=1S/C32H54N4O5/c1-20(2)27(18-23(7)30(38)36-17-11-13-26(36)32(40)41-19-24-14-15-24)34(8)31(39)28(21(3)4)33-29(37)25-12-9-10-16-35(25)22(5)6/h18,20-22,24-28H,9-17,19H2,1-8H3,(H,33,37)/b23-18+.
What are the key properties of cyclopropylmethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?
cyclopropylmethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 574.81 g/mol, XLogP of 3.76, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 21031903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).