methyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate

C24H37N5O5 — CID 3829240

IUPACmethyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C1CC(NC(=O)NC2CCCCC2)CN1C(=O)c1cccn1C)C(C)C
InChIInChI=1S/C24H37N5O5/c1-15(2)20(23(32)34-4)27-21(30)19-13-17(26-24(33)25-16-9-6-5-7-10-16)14-29(19)22(31)18-11-8-12-28(18)3/h8,11-12,15-17,19-20H,5-7,9-10,13-14H2,1-4H3,(H,27,30)(H2,25,26,33)
InChIKeyWGUGBUAIWYXWJQ-UHFFFAOYSA-N
MW475.59 g/mol
LogP1.55
Rot. Bonds7

About methyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate

methyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 3829240) has the molecular formula C24H37N5O5 and a molecular weight of 475.59 g/mol. Its IUPAC name is methyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
PubChem CID3829240
Molecular FormulaC24H37N5O5
Molecular Weight475.59 g/mol
Exact Mass475.28
IUPAC Namemethyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C1CC(NC(=O)NC2CCCCC2)CN1C(=O)c1cccn1C)C(C)C
InChIInChI=1S/C24H37N5O5/c1-15(2)20(23(32)34-4)27-21(30)19-13-17(26-24(33)25-16-9-6-5-7-10-16)14-29(19)22(31)18-11-8-12-28(18)3/h8,11-12,15-17,19-20H,5-7,9-10,13-14H2,1-4H3,(H,27,30)(H2,25,26,33)
InChIKeyWGUGBUAIWYXWJQ-UHFFFAOYSA-N
XLogP1.55
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (CID 3829240) is methyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)C1CC(NC(=O)NC2CCCCC2)CN1C(=O)c1cccn1C)C(C)C.
What is the InChIKey of methyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The InChIKey is WGUGBUAIWYXWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O5/c1-15(2)20(23(32)34-4)27-21(30)19-13-17(26-24(33)25-16-9-6-5-7-10-16)14-29(19)22(31)18-11-8-12-28(18)3/h8,11-12,15-17,19-20H,5-7,9-10,13-14H2,1-4H3,(H,27,30)(H2,25,26,33).
What are the key properties of methyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 475.59 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 3829240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).