N-[1-[[1-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide

C30H41N3O8 — CID 86298328

IUPACN-[1-[[1-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide
SMILESCOc1ccc(CC(NC(=O)C(C)NC(=O)C2CCOCC2)C(=O)NC(CC2=CCCC2)C(=O)C2(C)CO2)cc1O
InChIInChI=1S/C30H41N3O8/c1-18(31-28(37)21-10-12-40-13-11-21)27(36)33-23(15-20-8-9-25(39-3)24(34)16-20)29(38)32-22(14-19-6-4-5-7-19)26(35)30(2)17-41-30/h6,8-9,16,18,21-23,34H,4-5,7,10-15,17H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)
InChIKeyRDRZCHURSKJOLP-UHFFFAOYSA-N
MW571.67 g/mol
LogP1.70
Rot. Bonds13

About N-[1-[[1-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide

N-[1-[[1-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide (PubChem CID 86298328) has the molecular formula C30H41N3O8 and a molecular weight of 571.67 g/mol. Its IUPAC name is N-[1-[[1-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide
PubChem CID86298328
Molecular FormulaC30H41N3O8
Molecular Weight571.67 g/mol
Exact Mass571.29
IUPAC NameN-[1-[[1-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide
SMILESCOc1ccc(CC(NC(=O)C(C)NC(=O)C2CCOCC2)C(=O)NC(CC2=CCCC2)C(=O)C2(C)CO2)cc1O
InChIInChI=1S/C30H41N3O8/c1-18(31-28(37)21-10-12-40-13-11-21)27(36)33-23(15-20-8-9-25(39-3)24(34)16-20)29(38)32-22(14-19-6-4-5-7-19)26(35)30(2)17-41-30/h6,8-9,16,18,21-23,34H,4-5,7,10-15,17H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)
InChIKeyRDRZCHURSKJOLP-UHFFFAOYSA-N
XLogP1.70
TPSA155.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.67
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[1-[[1-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?
The IUPAC name of N-[1-[[1-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide (CID 86298328) is N-[1-[[1-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[1-[[1-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?
The canonical SMILES for N-[1-[[1-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide is COc1ccc(CC(NC(=O)C(C)NC(=O)C2CCOCC2)C(=O)NC(CC2=CCCC2)C(=O)C2(C)CO2)cc1O.
What is the InChIKey of N-[1-[[1-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?
The InChIKey is RDRZCHURSKJOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O8/c1-18(31-28(37)21-10-12-40-13-11-21)27(36)33-23(15-20-8-9-25(39-3)24(34)16-20)29(38)32-22(14-19-6-4-5-7-19)26(35)30(2)17-41-30/h6,8-9,16,18,21-23,34H,4-5,7,10-15,17H2,1-3H3,(H,31,37)(H,32,38)(H,33,36).
What are the key properties of N-[1-[[1-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?
N-[1-[[1-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide has a molecular weight of 571.67 g/mol, XLogP of 1.70, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 86298328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).