N-(2-amino-3-methylidenehept-1-en-4-yl)-1-[3-cyclohexyl-3-(3-methylpentanoylamino)prop-1-en-2-yl]pyrrolidine-2-carboxamide

C28H48N4O2 — CID 143360935

IUPACN-(2-amino-3-methylidenehept-1-en-4-yl)-1-[3-cyclohexyl-3-(3-methylpentanoylamino)prop-1-en-2-yl]pyrrolidine-2-carboxamide
SMILESC=C(N)C(=C)C(CCC)NC(=O)C1CCCN1C(=C)C(NC(=O)CC(C)CC)C1CCCCC1
InChIInChI=1S/C28H48N4O2/c1-7-13-24(20(4)21(5)29)30-28(34)25-16-12-17-32(25)22(6)27(23-14-10-9-11-15-23)31-26(33)18-19(3)8-2/h19,23-25,27H,4-18,29H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyCMHYYHLAXHSIOL-UHFFFAOYSA-N
MW472.72 g/mol
LogP4.78
Rot. Bonds13

About N-(2-amino-3-methylidenehept-1-en-4-yl)-1-[3-cyclohexyl-3-(3-methylpentanoylamino)prop-1-en-2-yl]pyrrolidine-2-carboxamide

N-(2-amino-3-methylidenehept-1-en-4-yl)-1-[3-cyclohexyl-3-(3-methylpentanoylamino)prop-1-en-2-yl]pyrrolidine-2-carboxamide (PubChem CID 143360935) has the molecular formula C28H48N4O2 and a molecular weight of 472.72 g/mol. Its IUPAC name is N-(2-amino-3-methylidenehept-1-en-4-yl)-1-[3-cyclohexyl-3-(3-methylpentanoylamino)prop-1-en-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-3-methylidenehept-1-en-4-yl)-1-[3-cyclohexyl-3-(3-methylpentanoylamino)prop-1-en-2-yl]pyrrolidine-2-carboxamide
PubChem CID143360935
Molecular FormulaC28H48N4O2
Molecular Weight472.72 g/mol
Exact Mass472.38
IUPAC NameN-(2-amino-3-methylidenehept-1-en-4-yl)-1-[3-cyclohexyl-3-(3-methylpentanoylamino)prop-1-en-2-yl]pyrrolidine-2-carboxamide
SMILESC=C(N)C(=C)C(CCC)NC(=O)C1CCCN1C(=C)C(NC(=O)CC(C)CC)C1CCCCC1
InChIInChI=1S/C28H48N4O2/c1-7-13-24(20(4)21(5)29)30-28(34)25-16-12-17-32(25)22(6)27(23-14-10-9-11-15-23)31-26(33)18-19(3)8-2/h19,23-25,27H,4-18,29H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyCMHYYHLAXHSIOL-UHFFFAOYSA-N
XLogP4.78
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.72
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-methylidenehept-1-en-4-yl)-1-[3-cyclohexyl-3-(3-methylpentanoylamino)prop-1-en-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-amino-3-methylidenehept-1-en-4-yl)-1-[3-cyclohexyl-3-(3-methylpentanoylamino)prop-1-en-2-yl]pyrrolidine-2-carboxamide (CID 143360935) is N-(2-amino-3-methylidenehept-1-en-4-yl)-1-[3-cyclohexyl-3-(3-methylpentanoylamino)prop-1-en-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-amino-3-methylidenehept-1-en-4-yl)-1-[3-cyclohexyl-3-(3-methylpentanoylamino)prop-1-en-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-amino-3-methylidenehept-1-en-4-yl)-1-[3-cyclohexyl-3-(3-methylpentanoylamino)prop-1-en-2-yl]pyrrolidine-2-carboxamide is C=C(N)C(=C)C(CCC)NC(=O)C1CCCN1C(=C)C(NC(=O)CC(C)CC)C1CCCCC1.
What is the InChIKey of N-(2-amino-3-methylidenehept-1-en-4-yl)-1-[3-cyclohexyl-3-(3-methylpentanoylamino)prop-1-en-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is CMHYYHLAXHSIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N4O2/c1-7-13-24(20(4)21(5)29)30-28(34)25-16-12-17-32(25)22(6)27(23-14-10-9-11-15-23)31-26(33)18-19(3)8-2/h19,23-25,27H,4-18,29H2,1-3H3,(H,30,34)(H,31,33).
What are the key properties of N-(2-amino-3-methylidenehept-1-en-4-yl)-1-[3-cyclohexyl-3-(3-methylpentanoylamino)prop-1-en-2-yl]pyrrolidine-2-carboxamide?
N-(2-amino-3-methylidenehept-1-en-4-yl)-1-[3-cyclohexyl-3-(3-methylpentanoylamino)prop-1-en-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 472.72 g/mol, XLogP of 4.78, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-methylidenehept-1-en-4-yl)-1-[3-cyclohexyl-3-(3-methylpentanoylamino)prop-1-en-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143360935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).