N-[1-cyclohexyl-3-[(2,5-dihydroxypyrrol-1-yl)amino]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide

C20H29N3O5 — CID 91271644

IUPACN-[1-cyclohexyl-3-[(2,5-dihydroxypyrrol-1-yl)amino]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide
SMILESCC(C)(C)C=CC(=O)NC(C(=O)C(=O)Nn1c(O)ccc1O)C1CCCCC1
InChIInChI=1S/C20H29N3O5/c1-20(2,3)12-11-14(24)21-17(13-7-5-4-6-8-13)18(27)19(28)22-23-15(25)9-10-16(23)26/h9-13,17,25-26H,4-8H2,1-3H3,(H,21,24)(H,22,28)
InChIKeyOUNMKXBROMKENS-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.21
Rot. Bonds6

About N-[1-cyclohexyl-3-[(2,5-dihydroxypyrrol-1-yl)amino]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide

N-[1-cyclohexyl-3-[(2,5-dihydroxypyrrol-1-yl)amino]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide (PubChem CID 91271644) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-[(2,5-dihydroxypyrrol-1-yl)amino]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-3-[(2,5-dihydroxypyrrol-1-yl)amino]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide
PubChem CID91271644
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC NameN-[1-cyclohexyl-3-[(2,5-dihydroxypyrrol-1-yl)amino]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide
SMILESCC(C)(C)C=CC(=O)NC(C(=O)C(=O)Nn1c(O)ccc1O)C1CCCCC1
InChIInChI=1S/C20H29N3O5/c1-20(2,3)12-11-14(24)21-17(13-7-5-4-6-8-13)18(27)19(28)22-23-15(25)9-10-16(23)26/h9-13,17,25-26H,4-8H2,1-3H3,(H,21,24)(H,22,28)
InChIKeyOUNMKXBROMKENS-UHFFFAOYSA-N
XLogP2.21
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-3-[(2,5-dihydroxypyrrol-1-yl)amino]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide?
The IUPAC name of N-[1-cyclohexyl-3-[(2,5-dihydroxypyrrol-1-yl)amino]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide (CID 91271644) is N-[1-cyclohexyl-3-[(2,5-dihydroxypyrrol-1-yl)amino]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide.
What is the SMILES notation for N-[1-cyclohexyl-3-[(2,5-dihydroxypyrrol-1-yl)amino]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide?
The canonical SMILES for N-[1-cyclohexyl-3-[(2,5-dihydroxypyrrol-1-yl)amino]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide is CC(C)(C)C=CC(=O)NC(C(=O)C(=O)Nn1c(O)ccc1O)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-3-[(2,5-dihydroxypyrrol-1-yl)amino]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide?
The InChIKey is OUNMKXBROMKENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-20(2,3)12-11-14(24)21-17(13-7-5-4-6-8-13)18(27)19(28)22-23-15(25)9-10-16(23)26/h9-13,17,25-26H,4-8H2,1-3H3,(H,21,24)(H,22,28).
What are the key properties of N-[1-cyclohexyl-3-[(2,5-dihydroxypyrrol-1-yl)amino]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide?
N-[1-cyclohexyl-3-[(2,5-dihydroxypyrrol-1-yl)amino]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide has a molecular weight of 391.47 g/mol, XLogP of 2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-3-[(2,5-dihydroxypyrrol-1-yl)amino]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide is sourced from PubChem (CID 91271644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).