N-[N'-[(2R)-1-cyclohexyl-6-methyl-3-oxoheptan-2-yl]carbamimidoyl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide

C21H36N4O3 — CID 158539287

IUPACN-[N'-[(2R)-1-cyclohexyl-6-methyl-3-oxoheptan-2-yl]carbamimidoyl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide
SMILESCC(C)CCC(=O)[C@@H](CC1CCCCC1)/N=C(\N)NC(=O)C[C@@H]1CCC(=O)N1
InChIInChI=1S/C21H36N4O3/c1-14(2)8-10-18(26)17(12-15-6-4-3-5-7-15)24-21(22)25-20(28)13-16-9-11-19(27)23-16/h14-17H,3-13H2,1-2H3,(H,23,27)(H3,22,24,25,28)/t16-,17+/m0/s1
InChIKeyHOHZNTZCISYQNK-DLBZAZTESA-N
MW392.54 g/mol
LogP2.43
Rot. Bonds9

About N-[N'-[(2R)-1-cyclohexyl-6-methyl-3-oxoheptan-2-yl]carbamimidoyl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide

N-[N'-[(2R)-1-cyclohexyl-6-methyl-3-oxoheptan-2-yl]carbamimidoyl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide (PubChem CID 158539287) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is N-[N'-[(2R)-1-cyclohexyl-6-methyl-3-oxoheptan-2-yl]carbamimidoyl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[N'-[(2R)-1-cyclohexyl-6-methyl-3-oxoheptan-2-yl]carbamimidoyl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide
PubChem CID158539287
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC NameN-[N'-[(2R)-1-cyclohexyl-6-methyl-3-oxoheptan-2-yl]carbamimidoyl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide
SMILESCC(C)CCC(=O)[C@@H](CC1CCCCC1)/N=C(\N)NC(=O)C[C@@H]1CCC(=O)N1
InChIInChI=1S/C21H36N4O3/c1-14(2)8-10-18(26)17(12-15-6-4-3-5-7-15)24-21(22)25-20(28)13-16-9-11-19(27)23-16/h14-17H,3-13H2,1-2H3,(H,23,27)(H3,22,24,25,28)/t16-,17+/m0/s1
InChIKeyHOHZNTZCISYQNK-DLBZAZTESA-N
XLogP2.43
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[(2R)-1-cyclohexyl-6-methyl-3-oxoheptan-2-yl]carbamimidoyl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide?
The IUPAC name of N-[N'-[(2R)-1-cyclohexyl-6-methyl-3-oxoheptan-2-yl]carbamimidoyl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide (CID 158539287) is N-[N'-[(2R)-1-cyclohexyl-6-methyl-3-oxoheptan-2-yl]carbamimidoyl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-[N'-[(2R)-1-cyclohexyl-6-methyl-3-oxoheptan-2-yl]carbamimidoyl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide?
The canonical SMILES for N-[N'-[(2R)-1-cyclohexyl-6-methyl-3-oxoheptan-2-yl]carbamimidoyl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide is CC(C)CCC(=O)[C@@H](CC1CCCCC1)/N=C(\N)NC(=O)C[C@@H]1CCC(=O)N1.
What is the InChIKey of N-[N'-[(2R)-1-cyclohexyl-6-methyl-3-oxoheptan-2-yl]carbamimidoyl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide?
The InChIKey is HOHZNTZCISYQNK-DLBZAZTESA-N. The full InChI is InChI=1S/C21H36N4O3/c1-14(2)8-10-18(26)17(12-15-6-4-3-5-7-15)24-21(22)25-20(28)13-16-9-11-19(27)23-16/h14-17H,3-13H2,1-2H3,(H,23,27)(H3,22,24,25,28)/t16-,17+/m0/s1.
What are the key properties of N-[N'-[(2R)-1-cyclohexyl-6-methyl-3-oxoheptan-2-yl]carbamimidoyl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide?
N-[N'-[(2R)-1-cyclohexyl-6-methyl-3-oxoheptan-2-yl]carbamimidoyl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide has a molecular weight of 392.54 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(2R)-1-cyclohexyl-6-methyl-3-oxoheptan-2-yl]carbamimidoyl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide is sourced from PubChem (CID 158539287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).